11-methyldodecyl heptanoate

C20H40O2 — CID 13109039

IUPAC11-methyldodecyl heptanoate
SMILESCCCCCCC(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C20H40O2/c1-4-5-6-14-17-20(21)22-18-15-12-10-8-7-9-11-13-16-19(2)3/h19H,4-18H2,1-3H3
InChIKeyMSSNWTLOYIGWHA-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.67
Rot. Bonds16

About 11-methyldodecyl heptanoate

11-methyldodecyl heptanoate (PubChem CID 13109039) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 11-methyldodecyl heptanoate.

Molecular Properties

Compound Name11-methyldodecyl heptanoate
PubChem CID13109039
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name11-methyldodecyl heptanoate
SMILESCCCCCCC(=O)OCCCCCCCCCCC(C)C
InChIInChI=1S/C20H40O2/c1-4-5-6-14-17-20(21)22-18-15-12-10-8-7-9-11-13-16-19(2)3/h19H,4-18H2,1-3H3
InChIKeyMSSNWTLOYIGWHA-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-methyldodecyl heptanoate 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

9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of 11-methyldodecyl heptanoate?
The IUPAC name of 11-methyldodecyl heptanoate (CID 13109039) is 11-methyldodecyl heptanoate.
What is the SMILES notation for 11-methyldodecyl heptanoate?
The canonical SMILES for 11-methyldodecyl heptanoate is CCCCCCC(=O)OCCCCCCCCCCC(C)C.
What is the InChIKey of 11-methyldodecyl heptanoate?
The InChIKey is MSSNWTLOYIGWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-4-5-6-14-17-20(21)22-18-15-12-10-8-7-9-11-13-16-19(2)3/h19H,4-18H2,1-3H3.
What are the key properties of 11-methyldodecyl heptanoate?
11-methyldodecyl heptanoate has a molecular weight of 312.54 g/mol, XLogP of 6.67, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyldodecyl heptanoate is sourced from PubChem (CID 13109039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).