benzyl 12-oxotridecanoate

C20H30O3 — CID 21035822

IUPACbenzyl 12-oxotridecanoate
SMILESCC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C20H30O3/c1-18(21)13-9-6-4-2-3-5-7-12-16-20(22)23-17-19-14-10-8-11-15-19/h8,10-11,14-15H,2-7,9,12-13,16-17H2,1H3
InChIKeyFMDYHQMRZOAXAB-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.22
Rot. Bonds13

About benzyl 12-oxotridecanoate

benzyl 12-oxotridecanoate (PubChem CID 21035822) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is benzyl 12-oxotridecanoate.

Molecular Properties

Compound Namebenzyl 12-oxotridecanoate
PubChem CID21035822
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Namebenzyl 12-oxotridecanoate
SMILESCC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C20H30O3/c1-18(21)13-9-6-4-2-3-5-7-12-16-20(22)23-17-19-14-10-8-11-15-19/h8,10-11,14-15H,2-7,9,12-13,16-17H2,1H3
InChIKeyFMDYHQMRZOAXAB-UHFFFAOYSA-N
XLogP5.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl heptadecanoate
CID 522569
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 5-hydroxypentanoate
CID 19788674
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 4-phenylbutanoate
CID 11961623
benzyl 5-(dimethylamino)pentanoate
CID 66632292
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl 5-aminooxypentanoate
CID 71521535

Frequently Asked Questions

What is the IUPAC name of benzyl 12-oxotridecanoate?
The IUPAC name of benzyl 12-oxotridecanoate (CID 21035822) is benzyl 12-oxotridecanoate.
What is the SMILES notation for benzyl 12-oxotridecanoate?
The canonical SMILES for benzyl 12-oxotridecanoate is CC(=O)CCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 12-oxotridecanoate?
The InChIKey is FMDYHQMRZOAXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-18(21)13-9-6-4-2-3-5-7-12-16-20(22)23-17-19-14-10-8-11-15-19/h8,10-11,14-15H,2-7,9,12-13,16-17H2,1H3.
What are the key properties of benzyl 12-oxotridecanoate?
benzyl 12-oxotridecanoate has a molecular weight of 318.46 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 12-oxotridecanoate is sourced from PubChem (CID 21035822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).