6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one

C15H20O2 — CID 118889074

IUPAC6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one
SMILESC/C=C(C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C
InChIInChI=1S/C15H20O2/c1-6-10(2)7-8-12-11(3)14(17)13(16)9-15(12,4)5/h6-9,16H,1-5H3/b8-7+,10-6+
InChIKeyROACTPQKKGYWKP-IQXTZUCASA-N
MW232.32 g/mol
LogP3.88
Rot. Bonds2

About 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one

6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one (PubChem CID 118889074) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one
PubChem CID118889074
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one
SMILESC/C=C(C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C
InChIInChI=1S/C15H20O2/c1-6-10(2)7-8-12-11(3)14(17)13(16)9-15(12,4)5/h6-9,16H,1-5H3/b8-7+,10-6+
InChIKeyROACTPQKKGYWKP-IQXTZUCASA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one (CID 118889074) is 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one is C/C=C(C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C.
What is the InChIKey of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one?
The InChIKey is ROACTPQKKGYWKP-IQXTZUCASA-N. The full InChI is InChI=1S/C15H20O2/c1-6-10(2)7-8-12-11(3)14(17)13(16)9-15(12,4)5/h6-9,16H,1-5H3/b8-7+,10-6+.
What are the key properties of 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one?
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one has a molecular weight of 232.32 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,4,4-trimethyl-3-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 118889074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).