tetradecyl 2-oxoacetate

C16H30O3 — CID 23031051

IUPACtetradecyl 2-oxoacetate
SMILESCCCCCCCCCCCCCCOC(=O)C=O
InChIInChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-16(18)15-17/h15H,2-14H2,1H3
InChIKeyGEOVBYMPQCPKMG-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.43
Rot. Bonds14

About tetradecyl 2-oxoacetate

tetradecyl 2-oxoacetate (PubChem CID 23031051) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is tetradecyl 2-oxoacetate.

Molecular Properties

Compound Nametetradecyl 2-oxoacetate
PubChem CID23031051
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nametetradecyl 2-oxoacetate
SMILESCCCCCCCCCCCCCCOC(=O)C=O
InChIInChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-16(18)15-17/h15H,2-14H2,1H3
InChIKeyGEOVBYMPQCPKMG-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.43
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

hexadecyl 2-oxoacetate
CID 18914773
octadecyl 2-oxoacetate
CID 18914774
octyl 2-oxoacetate
CID 19834511
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
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 tetradecyl 2-oxoacetate?
The IUPAC name of tetradecyl 2-oxoacetate (CID 23031051) is tetradecyl 2-oxoacetate.
What is the SMILES notation for tetradecyl 2-oxoacetate?
The canonical SMILES for tetradecyl 2-oxoacetate is CCCCCCCCCCCCCCOC(=O)C=O.
What is the InChIKey of tetradecyl 2-oxoacetate?
The InChIKey is GEOVBYMPQCPKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-16(18)15-17/h15H,2-14H2,1H3.
What are the key properties of tetradecyl 2-oxoacetate?
tetradecyl 2-oxoacetate has a molecular weight of 270.41 g/mol, XLogP of 4.43, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-oxoacetate is sourced from PubChem (CID 23031051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).