methyl 10,15-dimethylheptadecanoate

C20H40O2 — CID 162457552

IUPACmethyl 10,15-dimethylheptadecanoate
SMILESCCC(C)CCCCC(C)CCCCCCCCC(=O)OC
InChIInChI=1S/C20H40O2/c1-5-18(2)14-12-13-16-19(3)15-10-8-6-7-9-11-17-20(21)22-4/h18-19H,5-17H2,1-4H3
InChIKeyHHJKKGALJCRAQP-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.52
Rot. Bonds15

About methyl 10,15-dimethylheptadecanoate

methyl 10,15-dimethylheptadecanoate (PubChem CID 162457552) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is methyl 10,15-dimethylheptadecanoate.

Molecular Properties

Compound Namemethyl 10,15-dimethylheptadecanoate
PubChem CID162457552
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Namemethyl 10,15-dimethylheptadecanoate
SMILESCCC(C)CCCCC(C)CCCCCCCCC(=O)OC
InChIInChI=1S/C20H40O2/c1-5-18(2)14-12-13-16-19(3)15-10-8-6-7-9-11-17-20(21)22-4/h18-19H,5-17H2,1-4H3
InChIKeyHHJKKGALJCRAQP-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 10,15-dimethylheptadecanoate 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 9,13-dimethylpentadecanoate
CID 162457550
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 11-methyltridecanoate
CID 14122942
methyl 7-methyldodecanoate
CID 162457531
methyl 17-methyltetracosanoate
CID 91697154
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097
methyl (E)-14-methylhexadec-9-enoate
CID 91695396
8-methyldecanoyl 8-methyldecanoate
CID 175714678
dimethyl 3-methylnonadecanedioate
CID 89439795
dimethyl 4,9-dimethyldodecanedioate
CID 102494316

Frequently Asked Questions

What is the IUPAC name of methyl 10,15-dimethylheptadecanoate?
The IUPAC name of methyl 10,15-dimethylheptadecanoate (CID 162457552) is methyl 10,15-dimethylheptadecanoate.
What is the SMILES notation for methyl 10,15-dimethylheptadecanoate?
The canonical SMILES for methyl 10,15-dimethylheptadecanoate is CCC(C)CCCCC(C)CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 10,15-dimethylheptadecanoate?
The InChIKey is HHJKKGALJCRAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-5-18(2)14-12-13-16-19(3)15-10-8-6-7-9-11-17-20(21)22-4/h18-19H,5-17H2,1-4H3.
What are the key properties of methyl 10,15-dimethylheptadecanoate?
methyl 10,15-dimethylheptadecanoate has a molecular weight of 312.54 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10,15-dimethylheptadecanoate is sourced from PubChem (CID 162457552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).