1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane

C197H313ClF3NO8S — CID 158834138

IUPAC1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane
SMILESCC(C)(C)CCc1ccc(Cl)cc1.CC(C)(C)CCc1ccc(F)cc1.CC(C)(C)CCc1ccc(O)c(F)c1.CC(C)(C)CCc1ccc(O)cc1.CC(C)(C)CCc1ccccc1.CC(C)(C)CCc1ccccc1F.CC(C)(C)CCc1ccccc1O.CC(C)(C)CCc1ccco1.CC(C)(C)CCc1cccs1.CC(C)(C)CCc1ccncc1.CC(C)(C)CO.CCCC(C)(C)C.COCC(C)(C)C.Cc1ccc(CCC(C)(C)C)cc1.Cc1ccc(CCC(C)(C)C)o1.Cc1ccc(COCCC(C)(C)C)cc1.Cc1cccc(CCC(C)(C)C)c1.Cc1cccc(CCC(C)(C)C)c1
InChIInChI=1S/C14H22O.3C13H20.C12H17Cl.C12H17FO.2C12H17F.2C12H18O.C12H18.C11H17N.C11H18O.C10H16O.C10H16S.C7H16.C6H14O.C5H12O/c1-12-5-7-13(8-6-12)11-15-10-9-14(2,3)4;1-11-5-7-12(8-6-11)9-10-13(2,3)4;2*1-11-6-5-7-12(10-11)8-9-13(2,3)4;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)7-6-9-4-5-11(14)10(13)8-9;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)9-8-10-6-4-5-7-11(10)13;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)9-8-10-6-4-5-7-11(10)13;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)7-4-10-5-8-12-9-6-10;1-9-5-6-10(12-9)7-8-11(2,3)4;2*1-10(2,3)7-6-9-5-4-8-11-9;1-5-6-7(2,3)4;1-6(2,3)5-7-4;1-5(2,3)4-6/h5-8H,9-11H2,1-4H3;5-8H,9-10H2,1-4H3;2*5-7,10H,8-9H2,1-4H3;4-7H,8-9H2,1-3H3;4-5,8,14H,6-7H2,1-3H3;2*4-7H,8-9H2,1-3H3;2*4-7,13H,8-9H2,1-3H3;4-8H,9-10H2,1-3H3;5-6,8-9H,4,7H2,1-3H3;5-6H,7-8H2,1-4H3;2*4-5,8H,6-7H2,1-3H3;5-6H2,1-4H3;5H2,1-4H3;6H,4H2,1-3H3
InChIKeyIXKLUUOIBLNAKV-UHFFFAOYSA-N
MW2948.18 g/mol
LogP60.86
Rot. Bonds34

About 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane

1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane (PubChem CID 158834138) has the molecular formula C197H313ClF3NO8S and a molecular weight of 2948.18 g/mol. Its IUPAC name is 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane.

Molecular Properties

Compound Name1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane
PubChem CID158834138
Molecular FormulaC197H313ClF3NO8S
Molecular Weight2948.18 g/mol
Exact Mass2945.35
IUPAC Name1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane
SMILESCC(C)(C)CCc1ccc(Cl)cc1.CC(C)(C)CCc1ccc(F)cc1.CC(C)(C)CCc1ccc(O)c(F)c1.CC(C)(C)CCc1ccc(O)cc1.CC(C)(C)CCc1ccccc1.CC(C)(C)CCc1ccccc1F.CC(C)(C)CCc1ccccc1O.CC(C)(C)CCc1ccco1.CC(C)(C)CCc1cccs1.CC(C)(C)CCc1ccncc1.CC(C)(C)CO.CCCC(C)(C)C.COCC(C)(C)C.Cc1ccc(CCC(C)(C)C)cc1.Cc1ccc(CCC(C)(C)C)o1.Cc1ccc(COCCC(C)(C)C)cc1.Cc1cccc(CCC(C)(C)C)c1.Cc1cccc(CCC(C)(C)C)c1
InChIInChI=1S/C14H22O.3C13H20.C12H17Cl.C12H17FO.2C12H17F.2C12H18O.C12H18.C11H17N.C11H18O.C10H16O.C10H16S.C7H16.C6H14O.C5H12O/c1-12-5-7-13(8-6-12)11-15-10-9-14(2,3)4;1-11-5-7-12(8-6-11)9-10-13(2,3)4;2*1-11-6-5-7-12(10-11)8-9-13(2,3)4;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)7-6-9-4-5-11(14)10(13)8-9;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)9-8-10-6-4-5-7-11(10)13;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)9-8-10-6-4-5-7-11(10)13;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)7-4-10-5-8-12-9-6-10;1-9-5-6-10(12-9)7-8-11(2,3)4;2*1-10(2,3)7-6-9-5-4-8-11-9;1-5-6-7(2,3)4;1-6(2,3)5-7-4;1-5(2,3)4-6/h5-8H,9-11H2,1-4H3;5-8H,9-10H2,1-4H3;2*5-7,10H,8-9H2,1-4H3;4-7H,8-9H2,1-3H3;4-5,8,14H,6-7H2,1-3H3;2*4-7H,8-9H2,1-3H3;2*4-7,13H,8-9H2,1-3H3;4-8H,9-10H2,1-3H3;5-6,8-9H,4,7H2,1-3H3;5-6H,7-8H2,1-4H3;2*4-5,8H,6-7H2,1-3H3;5-6H2,1-4H3;5H2,1-4H3;6H,4H2,1-3H3
InChIKeyIXKLUUOIBLNAKV-UHFFFAOYSA-N
XLogP60.86
TPSA138.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms211
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002948.18
LogP ≤ 560.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane with MolForge

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Related Compounds

CID 161017791
CID 161017791
2-Chloro-4-fluoro-1-propan-2-ylbenzene;4-chloro-2-fluoro-1-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,2-dichloro-4-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;methane;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-2,3-dihydro-1-benzofuran;2-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene
CID 161102135
1-chloro-4-(3,3-dimethylbutyl)benzene;2,2-dimethylbutane;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;1-(3,3-dimethylbutyl)-2-methylbenzene;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;3-(2,2-dimethylpropyl)-1H-indene;ethyl 3,3-dimethylbutanoate;ethyl 4,4-dimethylpentanoate;1-methoxy-2,2-dimethylpropane
CID 157825818
3-Chlorobenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;4-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde
CID 159000031
2-Bromo-4-methylphenol;2-bromo-5-methylthiophene;2-chloro-1,4-dimethylbenzene;2-chloro-5-methylthiophene;2,4-dimethylphenol;2,3-dimethylthiophene;bis(2,5-dimethylthiophene);2-fluoro-1,4-dimethylbenzene;2-methylfuran;3-methylpyridine
CID 159467309
3-Chlorobenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde
CID 159909266
4-[1-[2-Hydroxy-5-[2-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]ethyl]benzaldehyde;4-[2-[4-[2-[4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]phenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol;4-[2-[4-[2-[4-hydroxy-3-(1-pyridin-4-ylethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol;4-[2-[4-[2-[4-hydroxy-3-(1-thiophen-3-ylethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol;molecular fluorine
CID 160957362
3-Chloro-2-propan-2-ylpyridine;2,4-difluoro-1-propan-2-ylbenzene;2,3-dimethylbutan-2-ol;3-methylbutan-2-one;2-methyl-5-propan-2-ylfuran;2-propan-2-ylfuran;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene;2,2,3-trimethylbutane
CID 161893176
3-Chlorobenzaldehyde;4-ethylbenzaldehyde;4-methoxybenzaldehyde;3-methylbenzaldehyde;3-phenoxybenzaldehyde;pyridine-4-carbaldehyde;thiophene-2-carbaldehyde
CID 161938102
4-[1-[2-Hydroxy-5-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-3-methylphenyl]ethyl]benzaldehyde;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-[1-(4-methoxyphenyl)ethyl]-6-methylphenol;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol;molecular fluorine
CID 161973694

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane?
The IUPAC name of 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane (CID 158834138) is 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane.
What is the SMILES notation for 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane?
The canonical SMILES for 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane is CC(C)(C)CCc1ccc(Cl)cc1.CC(C)(C)CCc1ccc(F)cc1.CC(C)(C)CCc1ccc(O)c(F)c1.CC(C)(C)CCc1ccc(O)cc1.CC(C)(C)CCc1ccccc1.CC(C)(C)CCc1ccccc1F.CC(C)(C)CCc1ccccc1O.CC(C)(C)CCc1ccco1.CC(C)(C)CCc1cccs1.CC(C)(C)CCc1ccncc1.CC(C)(C)CO.CCCC(C)(C)C.COCC(C)(C)C.Cc1ccc(CCC(C)(C)C)cc1.Cc1ccc(CCC(C)(C)C)o1.Cc1ccc(COCCC(C)(C)C)cc1.Cc1cccc(CCC(C)(C)C)c1.Cc1cccc(CCC(C)(C)C)c1.
What is the InChIKey of 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane?
The InChIKey is IXKLUUOIBLNAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.3C13H20.C12H17Cl.C12H17FO.2C12H17F.2C12H18O.C12H18.C11H17N.C11H18O.C10H16O.C10H16S.C7H16.C6H14O.C5H12O/c1-12-5-7-13(8-6-12)11-15-10-9-14(2,3)4;1-11-5-7-12(8-6-11)9-10-13(2,3)4;2*1-11-6-5-7-12(10-11)8-9-13(2,3)4;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)7-6-9-4-5-11(14)10(13)8-9;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)9-8-10-6-4-5-7-11(10)13;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-12(2,3)9-8-10-6-4-5-7-11(10)13;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)7-4-10-5-8-12-9-6-10;1-9-5-6-10(12-9)7-8-11(2,3)4;2*1-10(2,3)7-6-9-5-4-8-11-9;1-5-6-7(2,3)4;1-6(2,3)5-7-4;1-5(2,3)4-6/h5-8H,9-11H2,1-4H3;5-8H,9-10H2,1-4H3;2*5-7,10H,8-9H2,1-4H3;4-7H,8-9H2,1-3H3;4-5,8,14H,6-7H2,1-3H3;2*4-7H,8-9H2,1-3H3;2*4-7,13H,8-9H2,1-3H3;4-8H,9-10H2,1-3H3;5-6,8-9H,4,7H2,1-3H3;5-6H,7-8H2,1-4H3;2*4-5,8H,6-7H2,1-3H3;5-6H2,1-4H3;5H2,1-4H3;6H,4H2,1-3H3.
What are the key properties of 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane?
1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane has a molecular weight of 2948.18 g/mol, XLogP of 60.86, 34 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3,3-dimethylbutyl)benzene;1-(3,3-dimethylbutoxymethyl)-4-methylbenzene;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-2-fluorobenzene;1-(3,3-dimethylbutyl)-4-fluorobenzene;4-(3,3-dimethylbutyl)-2-fluorophenol;2-(3,3-dimethylbutyl)furan;bis(1-(3,3-dimethylbutyl)-3-methylbenzene);1-(3,3-dimethylbutyl)-4-methylbenzene;2-(3,3-dimethylbutyl)-5-methylfuran;2-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)phenol;4-(3,3-dimethylbutyl)pyridine;2-(3,3-dimethylbutyl)thiophene;2,2-dimethylpentane;2,2-dimethylpropan-1-ol;1-methoxy-2,2-dimethylpropane is sourced from PubChem (CID 158834138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).