6-(4-methylphenyl)-3-octyloxan-2-one

C20H30O2 — CID 21247555

IUPAC6-(4-methylphenyl)-3-octyloxan-2-one
SMILESCCCCCCCCC1CCC(c2ccc(C)cc2)OC1=O
InChIInChI=1S/C20H30O2/c1-3-4-5-6-7-8-9-18-14-15-19(22-20(18)21)17-12-10-16(2)11-13-17/h10-13,18-19H,3-9,14-15H2,1-2H3
InChIKeyXVWXNGZTKFDRGN-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.74
Rot. Bonds8

About 6-(4-methylphenyl)-3-octyloxan-2-one

6-(4-methylphenyl)-3-octyloxan-2-one (PubChem CID 21247555) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-octyloxan-2-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-octyloxan-2-one
PubChem CID21247555
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name6-(4-methylphenyl)-3-octyloxan-2-one
SMILESCCCCCCCCC1CCC(c2ccc(C)cc2)OC1=O
InChIInChI=1S/C20H30O2/c1-3-4-5-6-7-8-9-18-14-15-19(22-20(18)21)17-12-10-16(2)11-13-17/h10-13,18-19H,3-9,14-15H2,1-2H3
InChIKeyXVWXNGZTKFDRGN-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.74
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

6-(4-ethylphenyl)-3-heptyloxan-2-one
CID 21247915
3-octyl-6-(4-pentylphenyl)oxan-2-one
CID 21247527
3-pentyl-6-phenyloxan-2-one
CID 21247942
3-butyl-6-(4-hexylphenyl)oxan-2-one
CID 21247946
5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786199
(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one
CID 22848181
5-[4-(4-octylphenyl)phenyl]-3-pentyloxolan-2-one
CID 19786150
5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786108
3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
CID 19786116
5-(4-butoxyphenyl)-3-pentyloxolan-2-one
CID 19786112
3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one
CID 19786135
3-butyl-6-(4-methylphenyl)-1,3-oxazinan-2-one
CID 101260868

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-octyloxan-2-one?
The IUPAC name of 6-(4-methylphenyl)-3-octyloxan-2-one (CID 21247555) is 6-(4-methylphenyl)-3-octyloxan-2-one.
What is the SMILES notation for 6-(4-methylphenyl)-3-octyloxan-2-one?
The canonical SMILES for 6-(4-methylphenyl)-3-octyloxan-2-one is CCCCCCCCC1CCC(c2ccc(C)cc2)OC1=O.
What is the InChIKey of 6-(4-methylphenyl)-3-octyloxan-2-one?
The InChIKey is XVWXNGZTKFDRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-3-4-5-6-7-8-9-18-14-15-19(22-20(18)21)17-12-10-16(2)11-13-17/h10-13,18-19H,3-9,14-15H2,1-2H3.
What are the key properties of 6-(4-methylphenyl)-3-octyloxan-2-one?
6-(4-methylphenyl)-3-octyloxan-2-one has a molecular weight of 302.46 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-octyloxan-2-one is sourced from PubChem (CID 21247555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).