3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one

C25H32O4 — CID 16736813

IUPAC3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCC1=C(OC)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O
InChIInChI=1S/C25H32O4/c1-5-11-19-22(27)21(20(26)15-14-18-12-9-8-10-13-18)23(28)25(16-6-2,17-7-3)24(19)29-4/h8-10,12-15,27H,5-7,11,16-17H2,1-4H3/b15-14+
InChIKeyCYSLIUQOTXKRRJ-CCEZHUSRSA-N
MW396.53 g/mol
LogP5.95
Rot. Bonds10

About 3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one

3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one (PubChem CID 16736813) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
PubChem CID16736813
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCC1=C(OC)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O
InChIInChI=1S/C25H32O4/c1-5-11-19-22(27)21(20(26)15-14-18-12-9-8-10-13-18)23(28)25(16-6-2,17-7-3)24(19)29-4/h8-10,12-15,27H,5-7,11,16-17H2,1-4H3/b15-14+
InChIKeyCYSLIUQOTXKRRJ-CCEZHUSRSA-N
XLogP5.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Desmosdumotin C
CID 6478368
4-Cyclohexene-1,3-dione, 5-hydroxy-2,2,6,6-tetramethyl-4-(1-oxo-3-phenylpropyl)-
CID 3014646
Tunicatachalcone
CID 5324259
2-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-hydroxy-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one
CID 16736600
Syzygiol
CID 9972913
3,5-Dihydroxy-2-(3-(4-trifluoromethylphenyl)propanoyl)-4,6,6-triisopentylcyclohexa-2,4-dienone
CID 66691431
3,5-Dihydroxy-2-(3-(4-fluorophenyl)propanoyl)-4,6,6-triisopentylcyclohexa-2,4-dienone
CID 66691680
3-hydroxy-2-[(E)-3-(4-iodophenyl)prop-2-enoyl]-5-methoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one
CID 51351523
3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one
CID 51351527
3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
CID 53317606
5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
CID 53324179
3,3,5-Triprenyldesmosdumotin C
CID 53325483

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one (CID 16736813) is 3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one is CCCC1=C(OC)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O.
What is the InChIKey of 3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The InChIKey is CYSLIUQOTXKRRJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-11-19-22(27)21(20(26)15-14-18-12-9-8-10-13-18)23(28)25(16-6-2,17-7-3)24(19)29-4/h8-10,12-15,27H,5-7,11,16-17H2,1-4H3/b15-14+.
What are the key properties of 3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one has a molecular weight of 396.53 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 16736813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).