3,12-dimethyltridec-2-enoic acid

C15H28O2 — CID 54254777

IUPAC3,12-dimethyltridec-2-enoic acid
SMILESCC(=CC(=O)O)CCCCCCCCC(C)C
InChIInChI=1S/C15H28O2/c1-13(2)10-8-6-4-5-7-9-11-14(3)12-15(16)17/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyQZGAJBIXOFZFKW-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.79
Rot. Bonds10

About 3,12-dimethyltridec-2-enoic acid

3,12-dimethyltridec-2-enoic acid (PubChem CID 54254777) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3,12-dimethyltridec-2-enoic acid.

Molecular Properties

Compound Name3,12-dimethyltridec-2-enoic acid
PubChem CID54254777
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3,12-dimethyltridec-2-enoic acid
SMILESCC(=CC(=O)O)CCCCCCCCC(C)C
InChIInChI=1S/C15H28O2/c1-13(2)10-8-6-4-5-7-9-11-14(3)12-15(16)17/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyQZGAJBIXOFZFKW-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
CID 170924185
CID 170924185
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
CID 174970117
sodium;hydride;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;zinc;hydrofluoride
CID 174346153
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744
λ2-plumbane;6-methylheptanoic acid
CID 175289081
16-methylheptadecanoic acid
CID 87200881
14-methylpentadecane-2,8-dione
CID 159096890
3-methylpentadeca-2,14-dienoic acid
CID 54228685

Frequently Asked Questions

What is the IUPAC name of 3,12-dimethyltridec-2-enoic acid?
The IUPAC name of 3,12-dimethyltridec-2-enoic acid (CID 54254777) is 3,12-dimethyltridec-2-enoic acid.
What is the SMILES notation for 3,12-dimethyltridec-2-enoic acid?
The canonical SMILES for 3,12-dimethyltridec-2-enoic acid is CC(=CC(=O)O)CCCCCCCCC(C)C.
What is the InChIKey of 3,12-dimethyltridec-2-enoic acid?
The InChIKey is QZGAJBIXOFZFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-13(2)10-8-6-4-5-7-9-11-14(3)12-15(16)17/h12-13H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 3,12-dimethyltridec-2-enoic acid?
3,12-dimethyltridec-2-enoic acid has a molecular weight of 240.39 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dimethyltridec-2-enoic acid is sourced from PubChem (CID 54254777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).