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

C21H26O2 — CID 44591123

IUPAC(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2cccc(C)c2)C(C)(C)CCC1O
InChIInChI=1S/C21H26O2/c1-15-6-5-7-17(14-15)8-9-18(22)10-11-19-16(2)20(23)12-13-21(19,3)4/h5-11,14,20,23H,12-13H2,1-4H3/b9-8+,11-10+
InChIKeyKICCHJDAKGMJKC-BNFZFUHLSA-N
MW310.44 g/mol
LogP4.63
Rot. Bonds4

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

(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one (PubChem CID 44591123) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one
PubChem CID44591123
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2cccc(C)c2)C(C)(C)CCC1O
InChIInChI=1S/C21H26O2/c1-15-6-5-7-17(14-15)8-9-18(22)10-11-19-16(2)20(23)12-13-21(19,3)4/h5-11,14,20,23H,12-13H2,1-4H3/b9-8+,11-10+
InChIKeyKICCHJDAKGMJKC-BNFZFUHLSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.63
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-(3-methylphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one (CID 44591123) is (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one is CC1=C(/C=C/C(=O)/C=C/c2cccc(C)c2)C(C)(C)CCC1O.
What is the InChIKey of (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one?
The InChIKey is KICCHJDAKGMJKC-BNFZFUHLSA-N. The full InChI is InChI=1S/C21H26O2/c1-15-6-5-7-17(14-15)8-9-18(22)10-11-19-16(2)20(23)12-13-21(19,3)4/h5-11,14,20,23H,12-13H2,1-4H3/b9-8+,11-10+.
What are the key properties of (1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-methylphenyl)penta-1,4-dien-3-one has a molecular weight of 310.44 g/mol, XLogP of 4.63, 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-(3-methylphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 44591123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).