[(3S)-1-oxotetradecan-3-yl] acetate

C16H30O3 — CID 118532907

IUPAC[(3S)-1-oxotetradecan-3-yl] acetate
SMILESCCCCCCCCCCC[C@@H](CC=O)OC(C)=O
InChIInChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h14,16H,3-13H2,1-2H3/t16-/m0/s1
InChIKeyROZOPDGUYGXNRR-INIZCTEOSA-N
MW270.41 g/mol
LogP4.43
Rot. Bonds13

About [(3S)-1-oxotetradecan-3-yl] acetate

[(3S)-1-oxotetradecan-3-yl] acetate (PubChem CID 118532907) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is [(3S)-1-oxotetradecan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-oxotetradecan-3-yl] acetate
PubChem CID118532907
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name[(3S)-1-oxotetradecan-3-yl] acetate
SMILESCCCCCCCCCCC[C@@H](CC=O)OC(C)=O
InChIInChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h14,16H,3-13H2,1-2H3/t16-/m0/s1
InChIKeyROZOPDGUYGXNRR-INIZCTEOSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
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'}

Analyze [(3S)-1-oxotetradecan-3-yl] acetate 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

1-oxohexadecan-3-yl tetradecanoate
CID 54377556
1-oxotridecan-3-yl heptadecanoate
CID 54507993
1-oxopentadecan-3-yl octadecanoate
CID 54081284
1-oxotetradecan-3-yl tetradecanoate
CID 19756105
[(3S)-nonan-3-yl] acetate
CID 76967958
2-acetyloxydecyl-dimethyl-octylazanium
CID 88514378
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
(3S)-3-methoxydecanal
CID 58437054
18-hydroxyoctadec-9-en-7-yl acetate
CID 154089470
[(Z)-18-hydroxyoctadec-9-en-7-yl] acetate
CID 102090399
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-oxotetradecan-3-yl] acetate?
The IUPAC name of [(3S)-1-oxotetradecan-3-yl] acetate (CID 118532907) is [(3S)-1-oxotetradecan-3-yl] acetate.
What is the SMILES notation for [(3S)-1-oxotetradecan-3-yl] acetate?
The canonical SMILES for [(3S)-1-oxotetradecan-3-yl] acetate is CCCCCCCCCCC[C@@H](CC=O)OC(C)=O.
What is the InChIKey of [(3S)-1-oxotetradecan-3-yl] acetate?
The InChIKey is ROZOPDGUYGXNRR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-16(13-14-17)19-15(2)18/h14,16H,3-13H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-1-oxotetradecan-3-yl] acetate?
[(3S)-1-oxotetradecan-3-yl] acetate has a molecular weight of 270.41 g/mol, XLogP of 4.43, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-oxotetradecan-3-yl] acetate is sourced from PubChem (CID 118532907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).