octyl 2-oxoacetate

C10H18O3 — CID 19834511

IUPACoctyl 2-oxoacetate
SMILESCCCCCCCCOC(=O)C=O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-6-7-8-13-10(12)9-11/h9H,2-8H2,1H3
InChIKeyCIFSXMMZCJYJTJ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.09
Rot. Bonds8

About octyl 2-oxoacetate

octyl 2-oxoacetate (PubChem CID 19834511) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is octyl 2-oxoacetate.

Molecular Properties

Compound Nameoctyl 2-oxoacetate
PubChem CID19834511
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameoctyl 2-oxoacetate
SMILESCCCCCCCCOC(=O)C=O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-6-7-8-13-10(12)9-11/h9H,2-8H2,1H3
InChIKeyCIFSXMMZCJYJTJ-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.09
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'}

Analyze octyl 2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecyl 2-oxoacetate
CID 18914773
octadecyl 2-oxoacetate
CID 18914774
tetradecyl 2-oxoacetate
CID 23031051
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
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
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 octyl 2-oxoacetate?
The IUPAC name of octyl 2-oxoacetate (CID 19834511) is octyl 2-oxoacetate.
What is the SMILES notation for octyl 2-oxoacetate?
The canonical SMILES for octyl 2-oxoacetate is CCCCCCCCOC(=O)C=O.
What is the InChIKey of octyl 2-oxoacetate?
The InChIKey is CIFSXMMZCJYJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-4-5-6-7-8-13-10(12)9-11/h9H,2-8H2,1H3.
What are the key properties of octyl 2-oxoacetate?
octyl 2-oxoacetate has a molecular weight of 186.25 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-oxoacetate is sourced from PubChem (CID 19834511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).