2-methyltridec-12-enoic acid

C14H26O2 — CID 87864392

IUPAC2-methyltridec-12-enoic acid
SMILESC=CCCCCCCCCCC(C)C(=O)O
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)14(15)16/h3,13H,1,4-12H2,2H3,(H,15,16)
InChIKeyUSRXRJCHJGQICX-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.40
Rot. Bonds11

About 2-methyltridec-12-enoic acid

2-methyltridec-12-enoic acid (PubChem CID 87864392) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-methyltridec-12-enoic acid.

Molecular Properties

Compound Name2-methyltridec-12-enoic acid
PubChem CID87864392
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2-methyltridec-12-enoic acid
SMILESC=CCCCCCCCCCC(C)C(=O)O
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)14(15)16/h3,13H,1,4-12H2,2H3,(H,15,16)
InChIKeyUSRXRJCHJGQICX-UHFFFAOYSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-methyltridec-12-enoic acid?
The IUPAC name of 2-methyltridec-12-enoic acid (CID 87864392) is 2-methyltridec-12-enoic acid.
What is the SMILES notation for 2-methyltridec-12-enoic acid?
The canonical SMILES for 2-methyltridec-12-enoic acid is C=CCCCCCCCCCC(C)C(=O)O.
What is the InChIKey of 2-methyltridec-12-enoic acid?
The InChIKey is USRXRJCHJGQICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(2)14(15)16/h3,13H,1,4-12H2,2H3,(H,15,16).
What are the key properties of 2-methyltridec-12-enoic acid?
2-methyltridec-12-enoic acid has a molecular weight of 226.36 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyltridec-12-enoic acid is sourced from PubChem (CID 87864392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).