octyl 2,3-diethyl-4-oxohexanoate

C18H34O3 — CID 142729905

IUPACoctyl 2,3-diethyl-4-oxohexanoate
SMILESCCCCCCCCOC(=O)C(CC)C(CC)C(=O)CC
InChIInChI=1S/C18H34O3/c1-5-9-10-11-12-13-14-21-18(20)16(7-3)15(6-2)17(19)8-4/h15-16H,5-14H2,1-4H3
InChIKeyPNBRFWKOGMVUQE-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.92
Rot. Bonds13

About octyl 2,3-diethyl-4-oxohexanoate

octyl 2,3-diethyl-4-oxohexanoate (PubChem CID 142729905) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is octyl 2,3-diethyl-4-oxohexanoate.

Molecular Properties

Compound Nameoctyl 2,3-diethyl-4-oxohexanoate
PubChem CID142729905
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Nameoctyl 2,3-diethyl-4-oxohexanoate
SMILESCCCCCCCCOC(=O)C(CC)C(CC)C(=O)CC
InChIInChI=1S/C18H34O3/c1-5-9-10-11-12-13-14-21-18(20)16(7-3)15(6-2)17(19)8-4/h15-16H,5-14H2,1-4H3
InChIKeyPNBRFWKOGMVUQE-UHFFFAOYSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 2,3-diethyl-4-oxohexanoate 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

triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
azane;nonyl hydrogen carbonate
CID 175306231
hexadecyl 2-octan-3-ylhexadecanoate
CID 175358963
decyl 2-aminobutanoate
CID 5124907
carboxy tetradecyl carbonate
CID 140966805
octyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 100966025

Frequently Asked Questions

What is the IUPAC name of octyl 2,3-diethyl-4-oxohexanoate?
The IUPAC name of octyl 2,3-diethyl-4-oxohexanoate (CID 142729905) is octyl 2,3-diethyl-4-oxohexanoate.
What is the SMILES notation for octyl 2,3-diethyl-4-oxohexanoate?
The canonical SMILES for octyl 2,3-diethyl-4-oxohexanoate is CCCCCCCCOC(=O)C(CC)C(CC)C(=O)CC.
What is the InChIKey of octyl 2,3-diethyl-4-oxohexanoate?
The InChIKey is PNBRFWKOGMVUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-5-9-10-11-12-13-14-21-18(20)16(7-3)15(6-2)17(19)8-4/h15-16H,5-14H2,1-4H3.
What are the key properties of octyl 2,3-diethyl-4-oxohexanoate?
octyl 2,3-diethyl-4-oxohexanoate has a molecular weight of 298.47 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,3-diethyl-4-oxohexanoate is sourced from PubChem (CID 142729905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).