1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate

C27H38O2 — CID 22162466

IUPAC1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(C)OC(=O)C(C)CC)cc2)cc1
InChIInChI=1S/C27H38O2/c1-5-7-8-9-10-11-12-23-13-15-25(16-14-23)26-19-17-24(18-20-26)22(4)29-27(28)21(3)6-2/h13-22H,5-12H2,1-4H3
InChIKeyDTWRQMGXVQXUIC-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.91
Rot. Bonds12

About 1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate

1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate (PubChem CID 22162466) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate
PubChem CID22162466
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(C)OC(=O)C(C)CC)cc2)cc1
InChIInChI=1S/C27H38O2/c1-5-7-8-9-10-11-12-23-13-15-25(16-14-23)26-19-17-24(18-20-26)22(4)29-27(28)21(3)6-2/h13-22H,5-12H2,1-4H3
InChIKeyDTWRQMGXVQXUIC-UHFFFAOYSA-N
XLogP7.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-hexylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162452
1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate
CID 22162439
1-[4-(4-heptylphenyl)phenyl]ethyl 2-hexoxypropanoate
CID 22162498
4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid
CID 14675905
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
1-(4-fluorophenyl)ethyl 2-methylbutanoate
CID 174934035
1-[4-(4-hexylphenyl)phenyl]propan-1-ol
CID 19979106
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
1-[4-(4-pentylphenyl)phenyl]ethanol
CID 14297725

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate?
The IUPAC name of 1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate (CID 22162466) is 1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate.
What is the SMILES notation for 1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate?
The canonical SMILES for 1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate is CCCCCCCCc1ccc(-c2ccc(C(C)OC(=O)C(C)CC)cc2)cc1.
What is the InChIKey of 1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate?
The InChIKey is DTWRQMGXVQXUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2/c1-5-7-8-9-10-11-12-23-13-15-25(16-14-23)26-19-17-24(18-20-26)22(4)29-27(28)21(3)6-2/h13-22H,5-12H2,1-4H3.
What are the key properties of 1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate?
1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate has a molecular weight of 394.60 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate is sourced from PubChem (CID 22162466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).