methyl hexanoate

C7H14O2 — CID 7824

IUPACmethyl hexanoate
SMILESCCCCCC(=O)OC
InChIInChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
InChIKeyNUKZAGXMHTUAFE-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.74
Rot. Bonds4

About methyl hexanoate

methyl hexanoate (PubChem CID 7824) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is methyl hexanoate.

Molecular Properties

Compound Namemethyl hexanoate
PubChem CID7824
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namemethyl hexanoate
SMILESCCCCCC(=O)OC
InChIInChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
InChIKeyNUKZAGXMHTUAFE-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl hexanoate 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

Dimethyladipate
CID 12329
Ethyl hexanoate
CID 31265
Methyl heptanoate
CID 7826
Pentyl Hexanoate
CID 10886
Methyl valerate
CID 12206
Propyl hexanoate
CID 12293
Dipropyl Adipate
CID 7790
Butyl hexanoate
CID 12294
Dibutyl Adipate
CID 7784
Diethyl Adipate
CID 8844
Hexyl hexanoate
CID 22873
Hexanoic anhydride
CID 74918

Frequently Asked Questions

What is the IUPAC name of methyl hexanoate?
The IUPAC name of methyl hexanoate (CID 7824) is methyl hexanoate.
What is the SMILES notation for methyl hexanoate?
The canonical SMILES for methyl hexanoate is CCCCCC(=O)OC.
What is the InChIKey of methyl hexanoate?
The InChIKey is NUKZAGXMHTUAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3.
What are the key properties of methyl hexanoate?
methyl hexanoate has a molecular weight of 130.19 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hexanoate is sourced from PubChem (CID 7824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).