5-methylhexadecan-2-yl 2-methylpropanoate

C21H42O2 — CID 91350775

IUPAC5-methylhexadecan-2-yl 2-methylpropanoate
SMILESCCCCCCCCCCCC(C)CCC(C)OC(=O)C(C)C
InChIInChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-13-14-15-19(4)16-17-20(5)23-21(22)18(2)3/h18-20H,6-17H2,1-5H3
InChIKeyXZIKYNIPWYCBKZ-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.91
Rot. Bonds15

About 5-methylhexadecan-2-yl 2-methylpropanoate

5-methylhexadecan-2-yl 2-methylpropanoate (PubChem CID 91350775) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 5-methylhexadecan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name5-methylhexadecan-2-yl 2-methylpropanoate
PubChem CID91350775
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name5-methylhexadecan-2-yl 2-methylpropanoate
SMILESCCCCCCCCCCCC(C)CCC(C)OC(=O)C(C)C
InChIInChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-13-14-15-19(4)16-17-20(5)23-21(22)18(2)3/h18-20H,6-17H2,1-5H3
InChIKeyXZIKYNIPWYCBKZ-UHFFFAOYSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methylhexadecan-2-yl 2-methylpropanoate 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

decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
nonan-3-yl 2-methylpropanoate
CID 141408471
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
11,14-dimethylhexacosane
CID 86148083
pentan-2-yl 2-butyloctanoate
CID 126658986
decan-2-yl 2-methylpropyl carbonate
CID 91692891
5,8,18,24-tetramethylhentriacontane
CID 6430103
2,5-dimethylhexadecanoic acid
CID 22251811
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493

Frequently Asked Questions

What is the IUPAC name of 5-methylhexadecan-2-yl 2-methylpropanoate?
The IUPAC name of 5-methylhexadecan-2-yl 2-methylpropanoate (CID 91350775) is 5-methylhexadecan-2-yl 2-methylpropanoate.
What is the SMILES notation for 5-methylhexadecan-2-yl 2-methylpropanoate?
The canonical SMILES for 5-methylhexadecan-2-yl 2-methylpropanoate is CCCCCCCCCCCC(C)CCC(C)OC(=O)C(C)C.
What is the InChIKey of 5-methylhexadecan-2-yl 2-methylpropanoate?
The InChIKey is XZIKYNIPWYCBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-13-14-15-19(4)16-17-20(5)23-21(22)18(2)3/h18-20H,6-17H2,1-5H3.
What are the key properties of 5-methylhexadecan-2-yl 2-methylpropanoate?
5-methylhexadecan-2-yl 2-methylpropanoate has a molecular weight of 326.57 g/mol, XLogP of 6.91, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexadecan-2-yl 2-methylpropanoate is sourced from PubChem (CID 91350775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).