hexadecyl 2-oxoacetate

C18H34O3 — CID 18914773

IUPAChexadecyl 2-oxoacetate
SMILESCCCCCCCCCCCCCCCCOC(=O)C=O
InChIInChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18(20)17-19/h17H,2-16H2,1H3
InChIKeyGISMBTSFEGXOBT-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.21
Rot. Bonds16

About hexadecyl 2-oxoacetate

hexadecyl 2-oxoacetate (PubChem CID 18914773) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is hexadecyl 2-oxoacetate.

Molecular Properties

Compound Namehexadecyl 2-oxoacetate
PubChem CID18914773
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Namehexadecyl 2-oxoacetate
SMILESCCCCCCCCCCCCCCCCOC(=O)C=O
InChIInChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18(20)17-19/h17H,2-16H2,1H3
InChIKeyGISMBTSFEGXOBT-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-oxoacetate
CID 18914774
tetradecyl 2-oxoacetate
CID 23031051
octyl 2-oxoacetate
CID 19834511
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-oxoacetate?
The IUPAC name of hexadecyl 2-oxoacetate (CID 18914773) is hexadecyl 2-oxoacetate.
What is the SMILES notation for hexadecyl 2-oxoacetate?
The canonical SMILES for hexadecyl 2-oxoacetate is CCCCCCCCCCCCCCCCOC(=O)C=O.
What is the InChIKey of hexadecyl 2-oxoacetate?
The InChIKey is GISMBTSFEGXOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18(20)17-19/h17H,2-16H2,1H3.
What are the key properties of hexadecyl 2-oxoacetate?
hexadecyl 2-oxoacetate has a molecular weight of 298.47 g/mol, XLogP of 5.21, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-oxoacetate is sourced from PubChem (CID 18914773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).