1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene

C39H52O3 — CID 162237214

IUPAC1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene
SMILESCC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C(C)C)cc1
InChIInChI=1S/C15H24O2.C14H14.C10H14O/c1-6-12(4)13-7-9-14(10-8-13)17-15(16-5)11(2)3;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(11)7-5-9/h7-12,15H,6H2,1-5H3;3-10H,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyZWFIYEWQVWECRP-UHFFFAOYSA-N
MW568.84 g/mol
LogP11.17
Rot. Bonds8

About 1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene

1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene (PubChem CID 162237214) has the molecular formula C39H52O3 and a molecular weight of 568.84 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene
PubChem CID162237214
Molecular FormulaC39H52O3
Molecular Weight568.84 g/mol
Exact Mass568.39
IUPAC Name1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene
SMILESCC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C(C)C)cc1
InChIInChI=1S/C15H24O2.C14H14.C10H14O/c1-6-12(4)13-7-9-14(10-8-13)17-15(16-5)11(2)3;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(11)7-5-9/h7-12,15H,6H2,1-5H3;3-10H,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyZWFIYEWQVWECRP-UHFFFAOYSA-N
XLogP11.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(4-butan-2-ylphenol);bis(2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]-2-ethyladamantane);1,2-dimethyl-1,2-dihydroacenaphthylene;1,2-dimethyl-2,3-dihydro-1H-indene
CID 158904386
1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;methane
CID 162050346
butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)
CID 159039776
1-butan-2-yl-4-(2-methyl-1-propoxypropoxy)benzene
CID 58900963
6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 158055740
4-[4-(4-butan-2-ylphenoxy)phenyl]phenol
CID 131968930
4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
CID 161354914
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane
CID 161433222
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate
CID 162031182
6-butan-2-ylnaphthalen-2-ol;4-butan-2-ylphenol;1-[1-(4-butan-2-ylphenoxy)ethoxy]-2,3-dihydro-1H-indene
CID 91072802

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene?
The IUPAC name of 1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene (CID 162237214) is 1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene.
What is the SMILES notation for 1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene?
The canonical SMILES for 1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene is CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC)C(C)C)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene?
The InChIKey is ZWFIYEWQVWECRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.C14H14.C10H14O/c1-6-12(4)13-7-9-14(10-8-13)17-15(16-5)11(2)3;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(11)7-5-9/h7-12,15H,6H2,1-5H3;3-10H,1-2H3;4-8,11H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene?
1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene has a molecular weight of 568.84 g/mol, XLogP of 11.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;4-butan-2-ylphenol;1,2-dimethyl-1,2-dihydroacenaphthylene is sourced from PubChem (CID 162237214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).