6-hydroxyhexyl 4-methylpentanoate

C12H24O3 — CID 87401580

IUPAC6-hydroxyhexyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCCCCCO
InChIInChI=1S/C12H24O3/c1-11(2)7-8-12(14)15-10-6-4-3-5-9-13/h11,13H,3-10H2,1-2H3
InChIKeyLMGLQAPXHUMDQQ-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds9

About 6-hydroxyhexyl 4-methylpentanoate

6-hydroxyhexyl 4-methylpentanoate (PubChem CID 87401580) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 6-hydroxyhexyl 4-methylpentanoate.

Molecular Properties

Compound Name6-hydroxyhexyl 4-methylpentanoate
PubChem CID87401580
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name6-hydroxyhexyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCCCCCO
InChIInChI=1S/C12H24O3/c1-11(2)7-8-12(14)15-10-6-4-3-5-9-13/h11,13H,3-10H2,1-2H3
InChIKeyLMGLQAPXHUMDQQ-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-hydroxyhexyl 4-methylpentanoate 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

3-hydroxypropyl 4-methylpentanoate
CID 87401837
5-hydroxypentyl 5-methylhexanoate
CID 87401154
15-methylhexadecyl 4-methylpentanoate
CID 175048377
12-methyltridecyl 4-methylpentanoate
CID 175056359
6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
bis(5-methylhexyl) nonanedioate
CID 134283781
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
14-methylpentadecyl 9-methyldecanoate
CID 139914480

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 4-methylpentanoate?
The IUPAC name of 6-hydroxyhexyl 4-methylpentanoate (CID 87401580) is 6-hydroxyhexyl 4-methylpentanoate.
What is the SMILES notation for 6-hydroxyhexyl 4-methylpentanoate?
The canonical SMILES for 6-hydroxyhexyl 4-methylpentanoate is CC(C)CCC(=O)OCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl 4-methylpentanoate?
The InChIKey is LMGLQAPXHUMDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-11(2)7-8-12(14)15-10-6-4-3-5-9-13/h11,13H,3-10H2,1-2H3.
What are the key properties of 6-hydroxyhexyl 4-methylpentanoate?
6-hydroxyhexyl 4-methylpentanoate has a molecular weight of 216.32 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 4-methylpentanoate is sourced from PubChem (CID 87401580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).