12-methyltetradecanoic acid

C15H30O2 — CID 21672

IUPAC12-methyltetradecanoic acid
SMILESCCC(C)CCCCCCCCCCC(=O)O
InChIInChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyXKLJLHAPJBUBNL-UHFFFAOYSA-N
MW242.40 g/mol
LogP5.02
Rot. Bonds12

About 12-methyltetradecanoic acid

12-methyltetradecanoic acid (PubChem CID 21672) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 12-methyltetradecanoic acid.

Molecular Properties

Compound Name12-methyltetradecanoic acid
PubChem CID21672
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name12-methyltetradecanoic acid
SMILESCCC(C)CCCCCCCCCCC(=O)O
InChIInChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyXKLJLHAPJBUBNL-UHFFFAOYSA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.40
LogP ≤ 55.02
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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Related Compounds

Octanoic Acid
CID 379
Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Myristic Acid
CID 11005
Valproic Acid
CID 3121
Undecanoic Acid
CID 8180
Tridecanoic acid
CID 12530
Phytanic Acid
CID 26840
2-Ethylhexanoic Acid
CID 8697
Pentadecanoic Acid
CID 13849
(R)-(-)-2-propyloctanoic acid
CID 208925

Frequently Asked Questions

What is the IUPAC name of 12-methyltetradecanoic acid?
The IUPAC name of 12-methyltetradecanoic acid (CID 21672) is 12-methyltetradecanoic acid.
What is the SMILES notation for 12-methyltetradecanoic acid?
The canonical SMILES for 12-methyltetradecanoic acid is CCC(C)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-methyltetradecanoic acid?
The InChIKey is XKLJLHAPJBUBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17).
What are the key properties of 12-methyltetradecanoic acid?
12-methyltetradecanoic acid has a molecular weight of 242.40 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltetradecanoic acid is sourced from PubChem (CID 21672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).