methyl 6-acetylnonanoate

C12H22O3 — CID 101282206

IUPACmethyl 6-acetylnonanoate
SMILESCCCC(CCCCC(=O)OC)C(C)=O
InChIInChI=1S/C12H22O3/c1-4-7-11(10(2)13)8-5-6-9-12(14)15-3/h11H,4-9H2,1-3H3
InChIKeyBSQDITCHALNECD-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.73
Rot. Bonds8

About methyl 6-acetylnonanoate

methyl 6-acetylnonanoate (PubChem CID 101282206) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 6-acetylnonanoate.

Molecular Properties

Compound Namemethyl 6-acetylnonanoate
PubChem CID101282206
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 6-acetylnonanoate
SMILESCCCC(CCCCC(=O)OC)C(C)=O
InChIInChI=1S/C12H22O3/c1-4-7-11(10(2)13)8-5-6-9-12(14)15-3/h11H,4-9H2,1-3H3
InChIKeyBSQDITCHALNECD-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-acetylnonanoate 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

methyl 6-acetyldodecanoate
CID 101282225
methyl 7-acetyldodecanoate
CID 101282226
methyl 5-acetyldecanoate
CID 101282210
methyl 18-propylhenicosanoate
CID 546011
dimethyl 2-tetradecylnonanedioate
CID 4222825
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-ethyloctadecanedioate
CID 87117347
dimethyl 2,6-dipropyldecanedioate
CID 90334205
methyl 11,11-difluoroundecanoate
CID 121008047
methyl 8-hydroxyhexadecanoate
CID 11323641

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetylnonanoate?
The IUPAC name of methyl 6-acetylnonanoate (CID 101282206) is methyl 6-acetylnonanoate.
What is the SMILES notation for methyl 6-acetylnonanoate?
The canonical SMILES for methyl 6-acetylnonanoate is CCCC(CCCCC(=O)OC)C(C)=O.
What is the InChIKey of methyl 6-acetylnonanoate?
The InChIKey is BSQDITCHALNECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-7-11(10(2)13)8-5-6-9-12(14)15-3/h11H,4-9H2,1-3H3.
What are the key properties of methyl 6-acetylnonanoate?
methyl 6-acetylnonanoate has a molecular weight of 214.30 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetylnonanoate is sourced from PubChem (CID 101282206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).