4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione

C14H18O3 — CID 54152889

IUPAC4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione
SMILESCC(C=CC1=C(C)C(=O)C(=O)C1(C)C)=CCO
InChIInChI=1S/C14H18O3/c1-9(7-8-15)5-6-11-10(2)12(16)13(17)14(11,3)4/h5-7,15H,8H2,1-4H3
InChIKeyOIYWFEMVHCWLNK-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.98
Rot. Bonds3

About 4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione

4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione (PubChem CID 54152889) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione
PubChem CID54152889
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione
SMILESCC(C=CC1=C(C)C(=O)C(=O)C1(C)C)=CCO
InChIInChI=1S/C14H18O3/c1-9(7-8-15)5-6-11-10(2)12(16)13(17)14(11,3)4/h5-7,15H,8H2,1-4H3
InChIKeyOIYWFEMVHCWLNK-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione?
The IUPAC name of 4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione (CID 54152889) is 4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione.
What is the SMILES notation for 4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione?
The canonical SMILES for 4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione is CC(C=CC1=C(C)C(=O)C(=O)C1(C)C)=CCO.
What is the InChIKey of 4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione?
The InChIKey is OIYWFEMVHCWLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(7-8-15)5-6-11-10(2)12(16)13(17)14(11,3)4/h5-7,15H,8H2,1-4H3.
What are the key properties of 4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione?
4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione has a molecular weight of 234.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-3-methylpenta-1,3-dienyl)-3,5,5-trimethylcyclopent-3-ene-1,2-dione is sourced from PubChem (CID 54152889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).