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

C27H36O4 — CID 51351527

IUPAC3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCOC1=C(CCC)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CCC)CCC
InChIInChI=1S/C27H36O4/c1-5-12-21-24(29)23(22(28)16-15-20-13-10-9-11-14-20)25(30)27(17-6-2,18-7-3)26(21)31-19-8-4/h9-11,13-16,29H,5-8,12,17-19H2,1-4H3/b16-15+
InChIKeyXLQTZDORJULTII-FOCLMDBBSA-N
MW424.58 g/mol
LogP6.73
Rot. Bonds12

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

3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one (PubChem CID 51351527) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one
PubChem CID51351527
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCOC1=C(CCC)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CCC)CCC
InChIInChI=1S/C27H36O4/c1-5-12-21-24(29)23(22(28)16-15-20-13-10-9-11-14-20)25(30)27(17-6-2,18-7-3)26(21)31-19-8-4/h9-11,13-16,29H,5-8,12,17-19H2,1-4H3/b16-15+
InChIKeyXLQTZDORJULTII-FOCLMDBBSA-N
XLogP6.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.73
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'}

Analyze 3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(E)-3-Hydroxy-5-methoxy-4,4-dimethyl-2-(1-oxo-3-phenylpropen-2-yl)cyclohexa-2,5-dien-1-one
CID 5840990
Syzygiol
CID 9972913
3,5-Dihydroxy-2-(3-(4-fluorophenyl)propanoyl)-4,6,6-triisopentylcyclohexa-2,4-dienone
CID 66691680
3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
CID 16736813
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-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-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one (CID 51351527) is 3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one is CCCOC1=C(CCC)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CCC)CCC.
What is the InChIKey of 3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The InChIKey is XLQTZDORJULTII-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H36O4/c1-5-12-21-24(29)23(22(28)16-15-20-13-10-9-11-14-20)25(30)27(17-6-2,18-7-3)26(21)31-19-8-4/h9-11,13-16,29H,5-8,12,17-19H2,1-4H3/b16-15+.
What are the key properties of 3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one has a molecular weight of 424.58 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-5-propoxy-4,6,6-tripropylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 51351527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).