5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one

C29H40O2 — CID 19786199

IUPAC5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
SMILESCCCCCCCc1ccc(-c2ccc(C3CC(CCCCCC)C(=O)O3)cc2)cc1
InChIInChI=1S/C29H40O2/c1-3-5-7-9-10-12-23-14-16-24(17-15-23)25-18-20-26(21-19-25)28-22-27(29(30)31-28)13-11-8-6-4-2/h14-21,27-28H,3-13,22H2,1-2H3
InChIKeyGNCMCZDEBHKUQO-UHFFFAOYSA-N
MW420.64 g/mol
LogP8.44
Rot. Bonds13

About 5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one

5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one (PubChem CID 19786199) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one.

Molecular Properties

Compound Name5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
PubChem CID19786199
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
SMILESCCCCCCCc1ccc(-c2ccc(C3CC(CCCCCC)C(=O)O3)cc2)cc1
InChIInChI=1S/C29H40O2/c1-3-5-7-9-10-12-23-14-16-24(17-15-23)25-18-20-26(21-19-25)28-22-27(29(30)31-28)13-11-8-6-4-2/h14-21,27-28H,3-13,22H2,1-2H3
InChIKeyGNCMCZDEBHKUQO-UHFFFAOYSA-N
XLogP8.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.44
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

5-[4-(4-octylphenyl)phenyl]-3-pentyloxolan-2-one
CID 19786150
3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
CID 19786116
3-octyl-6-(4-pentylphenyl)oxan-2-one
CID 21247527
5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786108
3-butyl-6-(4-hexylphenyl)oxan-2-one
CID 21247946
3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one
CID 19786135
(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one
CID 22848181
(5R)-3-[[4-(4-heptylphenyl)phenyl]methyl]-5-hexyloxolan-2-one
CID 11133852
6-(4-ethylphenyl)-3-heptyloxan-2-one
CID 21247915
6-(4-methylphenyl)-3-octyloxan-2-one
CID 21247555
3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one
CID 139676422
3-(4-butylphenyl)-5-phenyloxolan-2-one
CID 67810185

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one?
The IUPAC name of 5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one (CID 19786199) is 5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one.
What is the SMILES notation for 5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one?
The canonical SMILES for 5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one is CCCCCCCc1ccc(-c2ccc(C3CC(CCCCCC)C(=O)O3)cc2)cc1.
What is the InChIKey of 5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one?
The InChIKey is GNCMCZDEBHKUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2/c1-3-5-7-9-10-12-23-14-16-24(17-15-23)25-18-20-26(21-19-25)28-22-27(29(30)31-28)13-11-8-6-4-2/h14-21,27-28H,3-13,22H2,1-2H3.
What are the key properties of 5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one?
5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one has a molecular weight of 420.64 g/mol, XLogP of 8.44, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one is sourced from PubChem (CID 19786199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).