(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one

C20H24O2 — CID 44591413

IUPAC(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2ccccc2)C(C)(C)CCC1O
InChIInChI=1S/C20H24O2/c1-15-18(20(2,3)14-13-19(15)22)12-11-17(21)10-9-16-7-5-4-6-8-16/h4-12,19,22H,13-14H2,1-3H3/b10-9+,12-11+
InChIKeyHMVINVTZNAEGTP-HULFFUFUSA-N
MW296.41 g/mol
LogP4.32
Rot. Bonds4

About (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one

(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one (PubChem CID 44591413) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one
PubChem CID44591413
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2ccccc2)C(C)(C)CCC1O
InChIInChI=1S/C20H24O2/c1-15-18(20(2,3)14-13-19(15)22)12-11-17(21)10-9-16-7-5-4-6-8-16/h4-12,19,22H,13-14H2,1-3H3/b10-9+,12-11+
InChIKeyHMVINVTZNAEGTP-HULFFUFUSA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one (CID 44591413) is (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one is CC1=C(/C=C/C(=O)/C=C/c2ccccc2)C(C)(C)CCC1O.
What is the InChIKey of (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one?
The InChIKey is HMVINVTZNAEGTP-HULFFUFUSA-N. The full InChI is InChI=1S/C20H24O2/c1-15-18(20(2,3)14-13-19(15)22)12-11-17(21)10-9-16-7-5-4-6-8-16/h4-12,19,22H,13-14H2,1-3H3/b10-9+,12-11+.
What are the key properties of (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one?
(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one has a molecular weight of 296.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-phenylpenta-1,4-dien-3-one is sourced from PubChem (CID 44591413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).