(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid

C15H22O2 — CID 5355027

IUPAC(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid
SMILESCC1=C(/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)/b8-7+,11-10+
InChIKeyQPYAIIGNPFMEIE-ZDVGBALWSA-N
MW234.34 g/mol
LogP4.10
Rot. Bonds3

About (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid

(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid (PubChem CID 5355027) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid
PubChem CID5355027
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid
SMILESCC1=C(/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)/b8-7+,11-10+
InChIKeyQPYAIIGNPFMEIE-ZDVGBALWSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid (CID 5355027) is (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid is CC1=C(/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1.
What is the InChIKey of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid?
The InChIKey is QPYAIIGNPFMEIE-ZDVGBALWSA-N. The full InChI is InChI=1S/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)/b8-7+,11-10+.
What are the key properties of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid?
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid has a molecular weight of 234.34 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 5355027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).