2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one

C31H44O4 — CID 174848534

IUPAC2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one
SMILESCC(c1ccccc1)C(C(=O)O)c1ccccc1.O=C1CCCCCCCCCCCCCCO1
InChIInChI=1S/C16H16O2.C15H28O2/c1-12(13-8-4-2-5-9-13)15(16(17)18)14-10-6-3-7-11-14;16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h2-12,15H,1H3,(H,17,18);1-14H2
InChIKeyVRPSQDWULCOPLB-UHFFFAOYSA-N
MW480.69 g/mol
LogP8.27
Rot. Bonds4

About 2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one

2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one (PubChem CID 174848534) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one.

Molecular Properties

Compound Name2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one
PubChem CID174848534
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one
SMILESCC(c1ccccc1)C(C(=O)O)c1ccccc1.O=C1CCCCCCCCCCCCCCO1
InChIInChI=1S/C16H16O2.C15H28O2/c1-12(13-8-4-2-5-9-13)15(16(17)18)14-10-6-3-7-11-14;16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h2-12,15H,1H3,(H,17,18);1-14H2
InChIKeyVRPSQDWULCOPLB-UHFFFAOYSA-N
XLogP8.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 161386618
oxepan-2-one;phenylselanylbenzene
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CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
oxepan-2-one;styrene
CID 129313990
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
butanedioic acid;oxepan-2-one
CID 70165852
2-hydroxyacetic acid;oxepan-2-one
CID 118290388
1,8-dioxacyclotetradecane-2,7-dione;ethane-1,2-diol;terephthalic acid
CID 66962406
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
cyclohexanone;methane;oxepan-2-one;propanal;propanoic acid
CID 167696840
1,8,17-trioxacyclopentacosane-2,7-dione
CID 150130718

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one?
The IUPAC name of 2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one (CID 174848534) is 2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one.
What is the SMILES notation for 2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one?
The canonical SMILES for 2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one is CC(c1ccccc1)C(C(=O)O)c1ccccc1.O=C1CCCCCCCCCCCCCCO1.
What is the InChIKey of 2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one?
The InChIKey is VRPSQDWULCOPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.C15H28O2/c1-12(13-8-4-2-5-9-13)15(16(17)18)14-10-6-3-7-11-14;16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h2-12,15H,1H3,(H,17,18);1-14H2.
What are the key properties of 2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one?
2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one has a molecular weight of 480.69 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one is sourced from PubChem (CID 174848534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).