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

C28H38O4 — CID 53326739

IUPAC3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
SMILESCOC1=C(CC(C)C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CC(C)C)CC(C)C
InChIInChI=1S/C28H38O4/c1-18(2)15-22-25(30)24(23(29)14-13-21-11-9-8-10-12-21)26(31)28(16-19(3)4,17-20(5)6)27(22)32-7/h8-14,18-20,30H,15-17H2,1-7H3/b14-13+
InChIKeyCOVVMNHTTDYMEJ-BUHFOSPRSA-N
MW438.61 g/mol
LogP6.69
Rot. Bonds10

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

3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one (PubChem CID 53326739) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
PubChem CID53326739
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
SMILESCOC1=C(CC(C)C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CC(C)C)CC(C)C
InChIInChI=1S/C28H38O4/c1-18(2)15-22-25(30)24(23(29)14-13-21-11-9-8-10-12-21)26(31)28(16-19(3)4,17-20(5)6)27(22)32-7/h8-14,18-20,30H,15-17H2,1-7H3/b14-13+
InChIKeyCOVVMNHTTDYMEJ-BUHFOSPRSA-N
XLogP6.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.69
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one (CID 53326739) is 3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one is COC1=C(CC(C)C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CC(C)C)CC(C)C.
What is the InChIKey of 3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The InChIKey is COVVMNHTTDYMEJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H38O4/c1-18(2)15-22-25(30)24(23(29)14-13-21-11-9-8-10-12-21)26(31)28(16-19(3)4,17-20(5)6)27(22)32-7/h8-14,18-20,30H,15-17H2,1-7H3/b14-13+.
What are the key properties of 3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
3-hydroxy-5-methoxy-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one has a molecular weight of 438.61 g/mol, XLogP of 6.69, 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-4,6,6-tris(2-methylpropyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 53326739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).