3-butyl-6-(4-hexylphenyl)oxan-2-one

C21H32O2 — CID 21247946

IUPAC3-butyl-6-(4-hexylphenyl)oxan-2-one
SMILESCCCCCCc1ccc(C2CCC(CCCC)C(=O)O2)cc1
InChIInChI=1S/C21H32O2/c1-3-5-7-8-9-17-11-13-18(14-12-17)20-16-15-19(10-6-4-2)21(22)23-20/h11-14,19-20H,3-10,15-16H2,1-2H3
InChIKeyDWAOTBQKODWHGJ-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.99
Rot. Bonds9

About 3-butyl-6-(4-hexylphenyl)oxan-2-one

3-butyl-6-(4-hexylphenyl)oxan-2-one (PubChem CID 21247946) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 3-butyl-6-(4-hexylphenyl)oxan-2-one.

Molecular Properties

Compound Name3-butyl-6-(4-hexylphenyl)oxan-2-one
PubChem CID21247946
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name3-butyl-6-(4-hexylphenyl)oxan-2-one
SMILESCCCCCCc1ccc(C2CCC(CCCC)C(=O)O2)cc1
InChIInChI=1S/C21H32O2/c1-3-5-7-8-9-17-11-13-18(14-12-17)20-16-15-19(10-6-4-2)21(22)23-20/h11-14,19-20H,3-10,15-16H2,1-2H3
InChIKeyDWAOTBQKODWHGJ-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.99
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

3-octyl-6-(4-pentylphenyl)oxan-2-one
CID 21247527
6-(4-ethylphenyl)-3-heptyloxan-2-one
CID 21247915
6-(4-methylphenyl)-3-octyloxan-2-one
CID 21247555
5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786199
5-[4-(4-octylphenyl)phenyl]-3-pentyloxolan-2-one
CID 19786150
3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
CID 19786116
3-pentyl-6-phenyloxan-2-one
CID 21247942
3-[7-(4-heptylphenyl)heptyl]oxan-2-one
CID 21248001
2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546
3-(4-butylphenyl)-5-phenyloxolan-2-one
CID 67810185
(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one
CID 22848181

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(4-hexylphenyl)oxan-2-one?
The IUPAC name of 3-butyl-6-(4-hexylphenyl)oxan-2-one (CID 21247946) is 3-butyl-6-(4-hexylphenyl)oxan-2-one.
What is the SMILES notation for 3-butyl-6-(4-hexylphenyl)oxan-2-one?
The canonical SMILES for 3-butyl-6-(4-hexylphenyl)oxan-2-one is CCCCCCc1ccc(C2CCC(CCCC)C(=O)O2)cc1.
What is the InChIKey of 3-butyl-6-(4-hexylphenyl)oxan-2-one?
The InChIKey is DWAOTBQKODWHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-5-7-8-9-17-11-13-18(14-12-17)20-16-15-19(10-6-4-2)21(22)23-20/h11-14,19-20H,3-10,15-16H2,1-2H3.
What are the key properties of 3-butyl-6-(4-hexylphenyl)oxan-2-one?
3-butyl-6-(4-hexylphenyl)oxan-2-one has a molecular weight of 316.49 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(4-hexylphenyl)oxan-2-one is sourced from PubChem (CID 21247946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).