16-hydroxyhexadecyl 2-methylpropanoate

C20H40O3 — CID 134918438

IUPAC16-hydroxyhexadecyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCCCCCCCCCO
InChIInChI=1S/C20H40O3/c1-19(2)20(22)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21/h19,21H,3-18H2,1-2H3
InChIKeyIXICQFPURBKXHO-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.64
Rot. Bonds17

About 16-hydroxyhexadecyl 2-methylpropanoate

16-hydroxyhexadecyl 2-methylpropanoate (PubChem CID 134918438) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 16-hydroxyhexadecyl 2-methylpropanoate.

Molecular Properties

Compound Name16-hydroxyhexadecyl 2-methylpropanoate
PubChem CID134918438
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name16-hydroxyhexadecyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCCCCCCCCCO
InChIInChI=1S/C20H40O3/c1-19(2)20(22)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21/h19,21H,3-18H2,1-2H3
InChIKeyIXICQFPURBKXHO-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-hydroxyhexadecyl 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

12-hydroxydodecyl 2-methylpropanoate
CID 15120440
6-methoxyhexyl 2-methylpropanoate
CID 135199835
8-aminooctyl 2-methylpropanoate
CID 88886116
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
6-trihydroxysilylhexyl 2-methylpropanoate
CID 102303066
3-aminopropyl 2-methylpropanoate
CID 59078098
bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
oct-7-enyl 2-methylpropanoate
CID 87633860
6-hydroxyhexanoic acid;6-hydroxyhexyl 2-hydroxypropanoate
CID 18471853
1-O-(4-hydroxybutyl) 4-O-[4-[6-[4-(2-methylpropanoyloxy)butoxy]-6-oxohexanoyl]oxybutyl] benzene-1,4-dicarboxylate
CID 171581163
4-hydroxybutyl 2,3-dihydroxypropanoate
CID 141224989

Frequently Asked Questions

What is the IUPAC name of 16-hydroxyhexadecyl 2-methylpropanoate?
The IUPAC name of 16-hydroxyhexadecyl 2-methylpropanoate (CID 134918438) is 16-hydroxyhexadecyl 2-methylpropanoate.
What is the SMILES notation for 16-hydroxyhexadecyl 2-methylpropanoate?
The canonical SMILES for 16-hydroxyhexadecyl 2-methylpropanoate is CC(C)C(=O)OCCCCCCCCCCCCCCCCO.
What is the InChIKey of 16-hydroxyhexadecyl 2-methylpropanoate?
The InChIKey is IXICQFPURBKXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-19(2)20(22)23-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21/h19,21H,3-18H2,1-2H3.
What are the key properties of 16-hydroxyhexadecyl 2-methylpropanoate?
16-hydroxyhexadecyl 2-methylpropanoate has a molecular weight of 328.54 g/mol, XLogP of 5.64, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxyhexadecyl 2-methylpropanoate is sourced from PubChem (CID 134918438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).