3-[3-(4-butylphenyl)propyl]oxan-2-one

C18H26O2 — CID 21247976

IUPAC3-[3-(4-butylphenyl)propyl]oxan-2-one
SMILESCCCCc1ccc(CCCC2CCCOC2=O)cc1
InChIInChI=1S/C18H26O2/c1-2-3-6-15-10-12-16(13-11-15)7-4-8-17-9-5-14-20-18(17)19/h10-13,17H,2-9,14H2,1H3
InChIKeyVAQWQLMUZXNITE-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.31
Rot. Bonds7

About 3-[3-(4-butylphenyl)propyl]oxan-2-one

3-[3-(4-butylphenyl)propyl]oxan-2-one (PubChem CID 21247976) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 3-[3-(4-butylphenyl)propyl]oxan-2-one.

Molecular Properties

Compound Name3-[3-(4-butylphenyl)propyl]oxan-2-one
PubChem CID21247976
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name3-[3-(4-butylphenyl)propyl]oxan-2-one
SMILESCCCCc1ccc(CCCC2CCCOC2=O)cc1
InChIInChI=1S/C18H26O2/c1-2-3-6-15-10-12-16(13-11-15)7-4-8-17-9-5-14-20-18(17)19/h10-13,17H,2-9,14H2,1H3
InChIKeyVAQWQLMUZXNITE-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[7-(4-heptylphenyl)heptyl]oxan-2-one
CID 21248001
3-[6-(4-ethylphenyl)hexyl]oxan-2-one
CID 21248096
3-butyloxan-2-one;ethane
CID 142135562
3-(3-pentoxypropyl)oxan-2-one
CID 143079835
3-propyl-1-oxacyclohexadec-7-en-2-one
CID 67424934
3-octyl-6-(4-pentylphenyl)oxan-2-one
CID 21247527
3-butyl-6-(4-hexylphenyl)oxan-2-one
CID 21247946
3-ethyloxepan-2-one
CID 22116783
3-[3-(4-butylphenyl)phenyl]oxolan-2-one
CID 67810188
3-[(E)-pent-3-enyl]oxan-2-one
CID 87458260
3-[5-[4-[(4-fluorophenyl)methoxy]phenyl]pentyl]oxolan-2-one
CID 139937376
3-[(3Z)-undeca-3,9-dienyl]oxan-2-one
CID 68621986

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butylphenyl)propyl]oxan-2-one?
The IUPAC name of 3-[3-(4-butylphenyl)propyl]oxan-2-one (CID 21247976) is 3-[3-(4-butylphenyl)propyl]oxan-2-one.
What is the SMILES notation for 3-[3-(4-butylphenyl)propyl]oxan-2-one?
The canonical SMILES for 3-[3-(4-butylphenyl)propyl]oxan-2-one is CCCCc1ccc(CCCC2CCCOC2=O)cc1.
What is the InChIKey of 3-[3-(4-butylphenyl)propyl]oxan-2-one?
The InChIKey is VAQWQLMUZXNITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-2-3-6-15-10-12-16(13-11-15)7-4-8-17-9-5-14-20-18(17)19/h10-13,17H,2-9,14H2,1H3.
What are the key properties of 3-[3-(4-butylphenyl)propyl]oxan-2-one?
3-[3-(4-butylphenyl)propyl]oxan-2-one has a molecular weight of 274.40 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butylphenyl)propyl]oxan-2-one is sourced from PubChem (CID 21247976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).