12-methyltridecanoic acid

C14H28O2 — CID 520298

IUPAC12-methyltridecanoic acid
SMILESCC(C)CCCCCCCCCCC(=O)O
InChIInChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
InChIKeyYYVJAABUJYRQJO-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.63
Rot. Bonds11

About 12-methyltridecanoic acid

12-methyltridecanoic acid (PubChem CID 520298) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 12-methyltridecanoic acid.

Molecular Properties

Compound Name12-methyltridecanoic acid
PubChem CID520298
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name12-methyltridecanoic acid
SMILESCC(C)CCCCCCCCCCC(=O)O
InChIInChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
InChIKeyYYVJAABUJYRQJO-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 12-methyltridecanoic acid?
The IUPAC name of 12-methyltridecanoic acid (CID 520298) is 12-methyltridecanoic acid.
What is the SMILES notation for 12-methyltridecanoic acid?
The canonical SMILES for 12-methyltridecanoic acid is CC(C)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-methyltridecanoic acid?
The InChIKey is YYVJAABUJYRQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16).
What are the key properties of 12-methyltridecanoic acid?
12-methyltridecanoic acid has a molecular weight of 228.38 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltridecanoic acid is sourced from PubChem (CID 520298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).