hexadecyl 2-oxooctanoate

C24H46O3 — CID 145051782

IUPAChexadecyl 2-oxooctanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(=O)CCCCCC
InChIInChI=1S/C24H46O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-27-24(26)23(25)21-19-8-6-4-2/h3-22H2,1-2H3
InChIKeyPGBKLSKRNYVEFE-UHFFFAOYSA-N
MW382.63 g/mol
LogP7.55
Rot. Bonds21

About hexadecyl 2-oxooctanoate

hexadecyl 2-oxooctanoate (PubChem CID 145051782) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is hexadecyl 2-oxooctanoate.

Molecular Properties

Compound Namehexadecyl 2-oxooctanoate
PubChem CID145051782
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Namehexadecyl 2-oxooctanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(=O)CCCCCC
InChIInChI=1S/C24H46O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-27-24(26)23(25)21-19-8-6-4-2/h3-22H2,1-2H3
InChIKeyPGBKLSKRNYVEFE-UHFFFAOYSA-N
XLogP7.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.55
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

dibutyl 2,5-dioxohexanedioate
CID 90415648
ditridecyl oxalate
CID 18377796
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
ethyl 2-oxoheptanoate
CID 11745091
octyl 3-bromo-2-oxopropanoate
CID 134208644
hexyl 3-bromo-2-oxopropanoate
CID 23332064
tetradecyl 3-bromo-2-oxopropanoate
CID 134208650
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
potassium 2-nonoxy-2-oxoacetate
CID 102118471
prop-2-enyl 2-oxooctadecanoate
CID 140945960

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-oxooctanoate?
The IUPAC name of hexadecyl 2-oxooctanoate (CID 145051782) is hexadecyl 2-oxooctanoate.
What is the SMILES notation for hexadecyl 2-oxooctanoate?
The canonical SMILES for hexadecyl 2-oxooctanoate is CCCCCCCCCCCCCCCCOC(=O)C(=O)CCCCCC.
What is the InChIKey of hexadecyl 2-oxooctanoate?
The InChIKey is PGBKLSKRNYVEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-27-24(26)23(25)21-19-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of hexadecyl 2-oxooctanoate?
hexadecyl 2-oxooctanoate has a molecular weight of 382.63 g/mol, XLogP of 7.55, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-oxooctanoate is sourced from PubChem (CID 145051782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).