3-[6-(4-ethylphenyl)hexyl]oxan-2-one

C19H28O2 — CID 21248096

IUPAC3-[6-(4-ethylphenyl)hexyl]oxan-2-one
SMILESCCc1ccc(CCCCCCC2CCCOC2=O)cc1
InChIInChI=1S/C19H28O2/c1-2-16-11-13-17(14-12-16)8-5-3-4-6-9-18-10-7-15-21-19(18)20/h11-14,18H,2-10,15H2,1H3
InChIKeyQJTVERJYAXBNBU-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.70
Rot. Bonds8

About 3-[6-(4-ethylphenyl)hexyl]oxan-2-one

3-[6-(4-ethylphenyl)hexyl]oxan-2-one (PubChem CID 21248096) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-[6-(4-ethylphenyl)hexyl]oxan-2-one.

Molecular Properties

Compound Name3-[6-(4-ethylphenyl)hexyl]oxan-2-one
PubChem CID21248096
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3-[6-(4-ethylphenyl)hexyl]oxan-2-one
SMILESCCc1ccc(CCCCCCC2CCCOC2=O)cc1
InChIInChI=1S/C19H28O2/c1-2-16-11-13-17(14-12-16)8-5-3-4-6-9-18-10-7-15-21-19(18)20/h11-14,18H,2-10,15H2,1H3
InChIKeyQJTVERJYAXBNBU-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.70
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-[7-(4-heptylphenyl)heptyl]oxan-2-one
CID 21248001
3-[3-(4-butylphenyl)propyl]oxan-2-one
CID 21247976
3-butyloxan-2-one;ethane
CID 142135562
3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]oxolan-2-one
CID 139937376
3-octyl-6-(4-pentylphenyl)oxan-2-one
CID 21247527
3-(3-pentoxypropyl)oxan-2-one
CID 143079835
6-(4-ethylphenyl)-3-heptyloxan-2-one
CID 21247915
3-butyl-6-(4-hexylphenyl)oxan-2-one
CID 21247946
3-propyl-1-oxacyclohexadec-7-en-2-one
CID 67424934
3-[(3Z)-undeca-3,9-dienyl]oxan-2-one
CID 68621986
3-ethyloxepan-2-one
CID 22116783
3-[(E)-pent-3-enyl]oxan-2-one
CID 87458260

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-ethylphenyl)hexyl]oxan-2-one?
The IUPAC name of 3-[6-(4-ethylphenyl)hexyl]oxan-2-one (CID 21248096) is 3-[6-(4-ethylphenyl)hexyl]oxan-2-one.
What is the SMILES notation for 3-[6-(4-ethylphenyl)hexyl]oxan-2-one?
The canonical SMILES for 3-[6-(4-ethylphenyl)hexyl]oxan-2-one is CCc1ccc(CCCCCCC2CCCOC2=O)cc1.
What is the InChIKey of 3-[6-(4-ethylphenyl)hexyl]oxan-2-one?
The InChIKey is QJTVERJYAXBNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-2-16-11-13-17(14-12-16)8-5-3-4-6-9-18-10-7-15-21-19(18)20/h11-14,18H,2-10,15H2,1H3.
What are the key properties of 3-[6-(4-ethylphenyl)hexyl]oxan-2-one?
3-[6-(4-ethylphenyl)hexyl]oxan-2-one has a molecular weight of 288.43 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-ethylphenyl)hexyl]oxan-2-one is sourced from PubChem (CID 21248096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).