octadecyl 2-oxoacetate

C20H38O3 — CID 18914774

IUPACoctadecyl 2-oxoacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C=O
InChIInChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h19H,2-18H2,1H3
InChIKeyYTEHUMXKSINCKE-UHFFFAOYSA-N
MW326.52 g/mol
LogP5.99
Rot. Bonds18

About octadecyl 2-oxoacetate

octadecyl 2-oxoacetate (PubChem CID 18914774) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is octadecyl 2-oxoacetate.

Molecular Properties

Compound Nameoctadecyl 2-oxoacetate
PubChem CID18914774
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Nameoctadecyl 2-oxoacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C=O
InChIInChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h19H,2-18H2,1H3
InChIKeyYTEHUMXKSINCKE-UHFFFAOYSA-N
XLogP5.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.99
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
tetradecyl 2-oxoacetate
CID 23031051
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 octadecyl 2-oxoacetate?
The IUPAC name of octadecyl 2-oxoacetate (CID 18914774) is octadecyl 2-oxoacetate.
What is the SMILES notation for octadecyl 2-oxoacetate?
The canonical SMILES for octadecyl 2-oxoacetate is CCCCCCCCCCCCCCCCCCOC(=O)C=O.
What is the InChIKey of octadecyl 2-oxoacetate?
The InChIKey is YTEHUMXKSINCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h19H,2-18H2,1H3.
What are the key properties of octadecyl 2-oxoacetate?
octadecyl 2-oxoacetate has a molecular weight of 326.52 g/mol, XLogP of 5.99, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-oxoacetate is sourced from PubChem (CID 18914774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).