benzyl 2-oxodecanoate

C17H24O3 — CID 18370296

IUPACbenzyl 2-oxodecanoate
SMILESCCCCCCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24O3/c1-2-3-4-5-6-10-13-16(18)17(19)20-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
InChIKeyBDUCNWVVUKKMFA-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.05
Rot. Bonds10

About benzyl 2-oxodecanoate

benzyl 2-oxodecanoate (PubChem CID 18370296) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is benzyl 2-oxodecanoate.

Molecular Properties

Compound Namebenzyl 2-oxodecanoate
PubChem CID18370296
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namebenzyl 2-oxodecanoate
SMILESCCCCCCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24O3/c1-2-3-4-5-6-10-13-16(18)17(19)20-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
InChIKeyBDUCNWVVUKKMFA-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl heptadecanoate
CID 522569
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
benzyl 8,8-difluoro-2-oxononanoate
CID 134392727
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl acetate;dodecane
CID 138609592
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate
CID 140853677
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
4-O-benzyl 1-O-octyl butanedioate
CID 528266

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxodecanoate?
The IUPAC name of benzyl 2-oxodecanoate (CID 18370296) is benzyl 2-oxodecanoate.
What is the SMILES notation for benzyl 2-oxodecanoate?
The canonical SMILES for benzyl 2-oxodecanoate is CCCCCCCCC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-oxodecanoate?
The InChIKey is BDUCNWVVUKKMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-3-4-5-6-10-13-16(18)17(19)20-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3.
What are the key properties of benzyl 2-oxodecanoate?
benzyl 2-oxodecanoate has a molecular weight of 276.38 g/mol, XLogP of 4.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxodecanoate is sourced from PubChem (CID 18370296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).