12-hydroxydodecyl 2-methylpropanoate

C16H32O3 — CID 15120440

IUPAC12-hydroxydodecyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCCCCCO
InChIInChI=1S/C16H32O3/c1-15(2)16(18)19-14-12-10-8-6-4-3-5-7-9-11-13-17/h15,17H,3-14H2,1-2H3
InChIKeyNXLCEKUKGYKOGC-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.08
Rot. Bonds13

About 12-hydroxydodecyl 2-methylpropanoate

12-hydroxydodecyl 2-methylpropanoate (PubChem CID 15120440) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is 12-hydroxydodecyl 2-methylpropanoate.

Molecular Properties

Compound Name12-hydroxydodecyl 2-methylpropanoate
PubChem CID15120440
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name12-hydroxydodecyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCCCCCCO
InChIInChI=1S/C16H32O3/c1-15(2)16(18)19-14-12-10-8-6-4-3-5-7-9-11-13-17/h15,17H,3-14H2,1-2H3
InChIKeyNXLCEKUKGYKOGC-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
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 12-hydroxydodecyl 2-methylpropanoate?
The IUPAC name of 12-hydroxydodecyl 2-methylpropanoate (CID 15120440) is 12-hydroxydodecyl 2-methylpropanoate.
What is the SMILES notation for 12-hydroxydodecyl 2-methylpropanoate?
The canonical SMILES for 12-hydroxydodecyl 2-methylpropanoate is CC(C)C(=O)OCCCCCCCCCCCCO.
What is the InChIKey of 12-hydroxydodecyl 2-methylpropanoate?
The InChIKey is NXLCEKUKGYKOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-15(2)16(18)19-14-12-10-8-6-4-3-5-7-9-11-13-17/h15,17H,3-14H2,1-2H3.
What are the key properties of 12-hydroxydodecyl 2-methylpropanoate?
12-hydroxydodecyl 2-methylpropanoate has a molecular weight of 272.43 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxydodecyl 2-methylpropanoate is sourced from PubChem (CID 15120440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).