cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan

C67H102O2 — CID 161024020

IUPACcumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan
SMILESCC(C)(C)CCCc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccco1.CC(C)c1ccccc1.CCCCC(C)C.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C13H20.C10H14O.2C10H14.C9H12.C8H12O.C7H16/c1-13(2,3)11-7-10-12-8-5-4-6-9-12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)6-8-4-3-5-9-8;1-4-5-6-7(2)3/h4-6,8-9H,7,10-11H2,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;7H,4-6H2,1-3H3
InChIKeyTYTAXNHLAHOOEL-UHFFFAOYSA-N
MW939.55 g/mol
LogP21.00
Rot. Bonds14

About cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan

cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan (PubChem CID 161024020) has the molecular formula C67H102O2 and a molecular weight of 939.55 g/mol. Its IUPAC name is cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan.

Molecular Properties

Compound Namecumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan
PubChem CID161024020
Molecular FormulaC67H102O2
Molecular Weight939.55 g/mol
Exact Mass938.79
IUPAC Namecumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan
SMILESCC(C)(C)CCCc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccco1.CC(C)c1ccccc1.CCCCC(C)C.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C13H20.C10H14O.2C10H14.C9H12.C8H12O.C7H16/c1-13(2,3)11-7-10-12-8-5-4-6-9-12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)6-8-4-3-5-9-8;1-4-5-6-7(2)3/h4-6,8-9H,7,10-11H2,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;7H,4-6H2,1-3H3
InChIKeyTYTAXNHLAHOOEL-UHFFFAOYSA-N
XLogP21.00
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.55
LogP ≤ 521.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan with MolForge

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Related Compounds

1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene
CID 158507065
cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene
CID 158878620
2-[5-(4-methylphenyl)-6-phenylhexyl]furan
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1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 158875726
1,2-bis(3-methylbutyl)benzene;1,4-bis(2-methylpropyl)benzene;1-butyl-2-(2-methylpropyl)benzene;bis(1-(3-methylbutyl)-3-(2-methylpropyl)benzene);bis(1-(3-methylbutyl)-4-propan-2-ylbenzene);1-(4-methylpentyl)-2-(2-methylpropyl)benzene;1-(4-methylpentyl)-3-propan-2-ylbenzene
CID 161234989
1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene
CID 158890113
1,3-bis(4-propan-2-ylphenyl)propan-1-ol;1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1,3-diphenylpropan-1-ol;1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1-phenyl-3-(4-propan-2-ylphenyl)propan-1-ol;3-phenyl-1-(4-propan-2-ylphenyl)propan-1-ol
CID 158011051
3-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)propanamide
CID 110296570
ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene
CID 170957896
furan-2-ylmethyl-[(1S)-2-(4-methoxyphenyl)-1-phenylethyl]azanium
CID 6944809
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6-(4-methoxyphenyl)-N-[(4-methylphenyl)-phenylmethyl]hexan-1-amine
CID 118579652

Frequently Asked Questions

What is the IUPAC name of cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan?
The IUPAC name of cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan (CID 161024020) is cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan.
What is the SMILES notation for cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan?
The canonical SMILES for cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan is CC(C)(C)CCCc1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccco1.CC(C)c1ccccc1.CCCCC(C)C.COc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan?
The InChIKey is TYTAXNHLAHOOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C10H14O.2C10H14.C9H12.C8H12O.C7H16/c1-13(2,3)11-7-10-12-8-5-4-6-9-12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)6-8-4-3-5-9-8;1-4-5-6-7(2)3/h4-6,8-9H,7,10-11H2,1-3H3;4-8H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;3-5,7H,6H2,1-2H3;7H,4-6H2,1-3H3.
What are the key properties of cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan?
cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan has a molecular weight of 939.55 g/mol, XLogP of 21.00, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan is sourced from PubChem (CID 161024020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).