(2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal

C14H18O3 — CID 143210948

IUPAC(2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal
SMILESCC1=C(/C=C/C(C)=C\C=O)C(C)CC(O)C1=O
InChIInChI=1S/C14H18O3/c1-9(6-7-15)4-5-12-10(2)8-13(16)14(17)11(12)3/h4-7,10,13,16H,8H2,1-3H3/b5-4+,9-6-
InChIKeyRPWLJSWWSSOVST-WEHQGULRSA-N
MW234.30 g/mol
LogP1.97
Rot. Bonds3

About (2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal

(2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal (PubChem CID 143210948) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal
PubChem CID143210948
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal
SMILESCC1=C(/C=C/C(C)=C\C=O)C(C)CC(O)C1=O
InChIInChI=1S/C14H18O3/c1-9(6-7-15)4-5-12-10(2)8-13(16)14(17)11(12)3/h4-7,10,13,16H,8H2,1-3H3/b5-4+,9-6-
InChIKeyRPWLJSWWSSOVST-WEHQGULRSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal?
The IUPAC name of (2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal (CID 143210948) is (2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal.
What is the SMILES notation for (2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal?
The canonical SMILES for (2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal is CC1=C(/C=C/C(C)=C\C=O)C(C)CC(O)C1=O.
What is the InChIKey of (2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal?
The InChIKey is RPWLJSWWSSOVST-WEHQGULRSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(6-7-15)4-5-12-10(2)8-13(16)14(17)11(12)3/h4-7,10,13,16H,8H2,1-3H3/b5-4+,9-6-.
What are the key properties of (2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal?
(2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal has a molecular weight of 234.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal is sourced from PubChem (CID 143210948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).