8,12-dimethyltridecanoic acid

C15H30O2 — CID 101005175

IUPAC8,12-dimethyltridecanoic acid
SMILESCC(C)CCCC(C)CCCCCCC(=O)O
InChIInChI=1S/C15H30O2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-15(16)17/h13-14H,4-12H2,1-3H3,(H,16,17)
InChIKeyKMCCYSBSVNOVJD-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.87
Rot. Bonds11

About 8,12-dimethyltridecanoic acid

8,12-dimethyltridecanoic acid (PubChem CID 101005175) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is 8,12-dimethyltridecanoic acid.

Molecular Properties

Compound Name8,12-dimethyltridecanoic acid
PubChem CID101005175
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name8,12-dimethyltridecanoic acid
SMILESCC(C)CCCC(C)CCCCCCC(=O)O
InChIInChI=1S/C15H30O2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-15(16)17/h13-14H,4-12H2,1-3H3,(H,16,17)
InChIKeyKMCCYSBSVNOVJD-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.87
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

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CID 56844011
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CID 175289081
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 8,12-dimethyltridecanoic acid?
The IUPAC name of 8,12-dimethyltridecanoic acid (CID 101005175) is 8,12-dimethyltridecanoic acid.
What is the SMILES notation for 8,12-dimethyltridecanoic acid?
The canonical SMILES for 8,12-dimethyltridecanoic acid is CC(C)CCCC(C)CCCCCCC(=O)O.
What is the InChIKey of 8,12-dimethyltridecanoic acid?
The InChIKey is KMCCYSBSVNOVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-15(16)17/h13-14H,4-12H2,1-3H3,(H,16,17).
What are the key properties of 8,12-dimethyltridecanoic acid?
8,12-dimethyltridecanoic acid has a molecular weight of 242.40 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12-dimethyltridecanoic acid is sourced from PubChem (CID 101005175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).