3-hydroxy-2-methyltridec-12-enoic acid

C14H26O3 — CID 19846355

IUPAC3-hydroxy-2-methyltridec-12-enoic acid
SMILESC=CCCCCCCCCC(O)C(C)C(=O)O
InChIInChI=1S/C14H26O3/c1-3-4-5-6-7-8-9-10-11-13(15)12(2)14(16)17/h3,12-13,15H,1,4-11H2,2H3,(H,16,17)
InChIKeyAAUYMMPBDVOCTP-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.37
Rot. Bonds11

About 3-hydroxy-2-methyltridec-12-enoic acid

3-hydroxy-2-methyltridec-12-enoic acid (PubChem CID 19846355) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-hydroxy-2-methyltridec-12-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyltridec-12-enoic acid
PubChem CID19846355
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name3-hydroxy-2-methyltridec-12-enoic acid
SMILESC=CCCCCCCCCC(O)C(C)C(=O)O
InChIInChI=1S/C14H26O3/c1-3-4-5-6-7-8-9-10-11-13(15)12(2)14(16)17/h3,12-13,15H,1,4-11H2,2H3,(H,16,17)
InChIKeyAAUYMMPBDVOCTP-UHFFFAOYSA-N
XLogP3.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyltridec-12-enoic acid?
The IUPAC name of 3-hydroxy-2-methyltridec-12-enoic acid (CID 19846355) is 3-hydroxy-2-methyltridec-12-enoic acid.
What is the SMILES notation for 3-hydroxy-2-methyltridec-12-enoic acid?
The canonical SMILES for 3-hydroxy-2-methyltridec-12-enoic acid is C=CCCCCCCCCC(O)C(C)C(=O)O.
What is the InChIKey of 3-hydroxy-2-methyltridec-12-enoic acid?
The InChIKey is AAUYMMPBDVOCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-4-5-6-7-8-9-10-11-13(15)12(2)14(16)17/h3,12-13,15H,1,4-11H2,2H3,(H,16,17).
What are the key properties of 3-hydroxy-2-methyltridec-12-enoic acid?
3-hydroxy-2-methyltridec-12-enoic acid has a molecular weight of 242.36 g/mol, XLogP of 3.37, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyltridec-12-enoic acid is sourced from PubChem (CID 19846355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).