3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one

C26H34O2 — CID 19786116

IUPAC3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
SMILESCCCCCc1ccc(-c2ccc(C3CC(CCCCC)C(=O)O3)cc2)cc1
InChIInChI=1S/C26H34O2/c1-3-5-7-9-20-11-13-21(14-12-20)22-15-17-23(18-16-22)25-19-24(26(27)28-25)10-8-6-4-2/h11-18,24-25H,3-10,19H2,1-2H3
InChIKeyCMMULOIXMUMLKH-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.27
Rot. Bonds10

About 3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one

3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one (PubChem CID 19786116) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one.

Molecular Properties

Compound Name3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
PubChem CID19786116
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
SMILESCCCCCc1ccc(-c2ccc(C3CC(CCCCC)C(=O)O3)cc2)cc1
InChIInChI=1S/C26H34O2/c1-3-5-7-9-20-11-13-21(14-12-20)22-15-17-23(18-16-22)25-19-24(26(27)28-25)10-8-6-4-2/h11-18,24-25H,3-10,19H2,1-2H3
InChIKeyCMMULOIXMUMLKH-UHFFFAOYSA-N
XLogP7.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.27
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-heptylphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786199
5-[4-(4-octylphenyl)phenyl]-3-pentyloxolan-2-one
CID 19786150
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
3-(4-butylphenyl)-5-phenyloxolan-2-one
CID 67810185
3-[4-[4-(5-decylpyrimidin-2-yl)phenyl]butyl]-5-hexyloxolan-2-one
CID 139676422
6-(4-methylphenyl)-3-octyloxan-2-one
CID 21247555

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one?
The IUPAC name of 3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one (CID 19786116) is 3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one.
What is the SMILES notation for 3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one?
The canonical SMILES for 3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one is CCCCCc1ccc(-c2ccc(C3CC(CCCCC)C(=O)O3)cc2)cc1.
What is the InChIKey of 3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one?
The InChIKey is CMMULOIXMUMLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-3-5-7-9-20-11-13-21(14-12-20)22-15-17-23(18-16-22)25-19-24(26(27)28-25)10-8-6-4-2/h11-18,24-25H,3-10,19H2,1-2H3.
What are the key properties of 3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one?
3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one has a molecular weight of 378.56 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one is sourced from PubChem (CID 19786116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).