benzyl heptadecanoate

C24H40O2 — CID 522569

IUPACbenzyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(25)26-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
InChIKeyXFIKDNCHPGLFLR-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.60
Rot. Bonds17

About benzyl heptadecanoate

benzyl heptadecanoate (PubChem CID 522569) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is benzyl heptadecanoate.

Molecular Properties

Compound Namebenzyl heptadecanoate
PubChem CID522569
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Namebenzyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(25)26-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
InChIKeyXFIKDNCHPGLFLR-UHFFFAOYSA-N
XLogP7.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.60
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

benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
benzyl 12-oxotridecanoate
CID 21035822
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
(4-propylphenyl)methyl decanoate
CID 23119708
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 11-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]undecanoate
CID 176610533

Frequently Asked Questions

What is the IUPAC name of benzyl heptadecanoate?
The IUPAC name of benzyl heptadecanoate (CID 522569) is benzyl heptadecanoate.
What is the SMILES notation for benzyl heptadecanoate?
The canonical SMILES for benzyl heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl heptadecanoate?
The InChIKey is XFIKDNCHPGLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(25)26-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3.
What are the key properties of benzyl heptadecanoate?
benzyl heptadecanoate has a molecular weight of 360.58 g/mol, XLogP of 7.60, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl heptadecanoate is sourced from PubChem (CID 522569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).