methyl 12-hydroxydodecanoate

C13H26O3 — CID 522424

IUPACmethyl 12-hydroxydodecanoate
SMILESCOC(=O)CCCCCCCCCCCO
InChIInChI=1S/C13H26O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3
InChIKeyWVYBBOXJKXXXOY-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.05
Rot. Bonds11

About methyl 12-hydroxydodecanoate

methyl 12-hydroxydodecanoate (PubChem CID 522424) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is methyl 12-hydroxydodecanoate.

Molecular Properties

Compound Namemethyl 12-hydroxydodecanoate
PubChem CID522424
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namemethyl 12-hydroxydodecanoate
SMILESCOC(=O)CCCCCCCCCCCO
InChIInChI=1S/C13H26O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3
InChIKeyWVYBBOXJKXXXOY-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of methyl 12-hydroxydodecanoate?
The IUPAC name of methyl 12-hydroxydodecanoate (CID 522424) is methyl 12-hydroxydodecanoate.
What is the SMILES notation for methyl 12-hydroxydodecanoate?
The canonical SMILES for methyl 12-hydroxydodecanoate is COC(=O)CCCCCCCCCCCO.
What is the InChIKey of methyl 12-hydroxydodecanoate?
The InChIKey is WVYBBOXJKXXXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3.
What are the key properties of methyl 12-hydroxydodecanoate?
methyl 12-hydroxydodecanoate has a molecular weight of 230.35 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-hydroxydodecanoate is sourced from PubChem (CID 522424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).