4,4,6-trimethyldodec-2-enoic acid

C15H28O2 — CID 54345168

IUPAC4,4,6-trimethyldodec-2-enoic acid
SMILESCCCCCCC(C)CC(C)(C)C=CC(=O)O
InChIInChI=1S/C15H28O2/c1-5-6-7-8-9-13(2)12-15(3,4)11-10-14(16)17/h10-11,13H,5-9,12H2,1-4H3,(H,16,17)
InChIKeyUBUVWLKLSLNRJH-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.65
Rot. Bonds9

About 4,4,6-trimethyldodec-2-enoic acid

4,4,6-trimethyldodec-2-enoic acid (PubChem CID 54345168) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 4,4,6-trimethyldodec-2-enoic acid.

Molecular Properties

Compound Name4,4,6-trimethyldodec-2-enoic acid
PubChem CID54345168
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name4,4,6-trimethyldodec-2-enoic acid
SMILESCCCCCCC(C)CC(C)(C)C=CC(=O)O
InChIInChI=1S/C15H28O2/c1-5-6-7-8-9-13(2)12-15(3,4)11-10-14(16)17/h10-11,13H,5-9,12H2,1-4H3,(H,16,17)
InChIKeyUBUVWLKLSLNRJH-UHFFFAOYSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyldodec-2-enoic acid?
The IUPAC name of 4,4,6-trimethyldodec-2-enoic acid (CID 54345168) is 4,4,6-trimethyldodec-2-enoic acid.
What is the SMILES notation for 4,4,6-trimethyldodec-2-enoic acid?
The canonical SMILES for 4,4,6-trimethyldodec-2-enoic acid is CCCCCCC(C)CC(C)(C)C=CC(=O)O.
What is the InChIKey of 4,4,6-trimethyldodec-2-enoic acid?
The InChIKey is UBUVWLKLSLNRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-5-6-7-8-9-13(2)12-15(3,4)11-10-14(16)17/h10-11,13H,5-9,12H2,1-4H3,(H,16,17).
What are the key properties of 4,4,6-trimethyldodec-2-enoic acid?
4,4,6-trimethyldodec-2-enoic acid has a molecular weight of 240.39 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyldodec-2-enoic acid is sourced from PubChem (CID 54345168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).