3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one

C27H36O3 — CID 19786135

IUPAC3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one
SMILESCCCCCCCOc1ccc(-c2ccc(C3CC(CCCC)C(=O)O3)cc2)cc1
InChIInChI=1S/C27H36O3/c1-3-5-7-8-9-19-29-25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-24(10-6-4-2)27(28)30-26/h11-18,24,26H,3-10,19-20H2,1-2H3
InChIKeyGCJORBOHQAMLFY-UHFFFAOYSA-N
MW408.58 g/mol
LogP7.50
Rot. Bonds12

About 3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one

3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one (PubChem CID 19786135) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is 3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one.

Molecular Properties

Compound Name3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one
PubChem CID19786135
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one
SMILESCCCCCCCOc1ccc(-c2ccc(C3CC(CCCC)C(=O)O3)cc2)cc1
InChIInChI=1S/C27H36O3/c1-3-5-7-8-9-19-29-25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-24(10-6-4-2)27(28)30-26/h11-18,24,26H,3-10,19-20H2,1-2H3
InChIKeyGCJORBOHQAMLFY-UHFFFAOYSA-N
XLogP7.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786108
5-(4-butoxyphenyl)-3-pentyloxolan-2-one
CID 19786112
5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786199
3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
CID 19786116
(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one
CID 22848181
(2R)-2-butyl-6-(4-octoxyphenyl)-1,4-benzodioxin-3-one
CID 67876187
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
6-(4-methylphenyl)-3-octyloxan-2-one
CID 21247555
(5R)-5-ethyl-3-(4-octoxyphenyl)oxolan-2-one
CID 59900907
[2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate
CID 22845929
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one?
The IUPAC name of 3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one (CID 19786135) is 3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one.
What is the SMILES notation for 3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one?
The canonical SMILES for 3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one is CCCCCCCOc1ccc(-c2ccc(C3CC(CCCC)C(=O)O3)cc2)cc1.
What is the InChIKey of 3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one?
The InChIKey is GCJORBOHQAMLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-3-5-7-8-9-19-29-25-17-15-22(16-18-25)21-11-13-23(14-12-21)26-20-24(10-6-4-2)27(28)30-26/h11-18,24,26H,3-10,19-20H2,1-2H3.
What are the key properties of 3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one?
3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one has a molecular weight of 408.58 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one is sourced from PubChem (CID 19786135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).