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

C28H38O4 — CID 53326738

IUPAC4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
SMILESCCCCC1=C(OC)C(CCCC)(CCCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O
InChIInChI=1S/C28H38O4/c1-5-8-16-22-25(30)24(23(29)18-17-21-14-12-11-13-15-21)26(31)28(19-9-6-2,20-10-7-3)27(22)32-4/h11-15,17-18,30H,5-10,16,19-20H2,1-4H3/b18-17+
InChIKeyYQXRDLYTZJMXPO-ISLYRVAYSA-N
MW438.61 g/mol
LogP7.12
Rot. Bonds13

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

4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one (PubChem CID 53326738) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
PubChem CID53326738
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
SMILESCCCCC1=C(OC)C(CCCC)(CCCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O
InChIInChI=1S/C28H38O4/c1-5-8-16-22-25(30)24(23(29)18-17-21-14-12-11-13-15-21)26(31)28(19-9-6-2,20-10-7-3)27(22)32-4/h11-15,17-18,30H,5-10,16,19-20H2,1-4H3/b18-17+
InChIKeyYQXRDLYTZJMXPO-ISLYRVAYSA-N
XLogP7.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.12
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 4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one (CID 53326738) is 4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one is CCCCC1=C(OC)C(CCCC)(CCCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O.
What is the InChIKey of 4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The InChIKey is YQXRDLYTZJMXPO-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H38O4/c1-5-8-16-22-25(30)24(23(29)18-17-21-14-12-11-13-15-21)26(31)28(19-9-6-2,20-10-7-3)27(22)32-4/h11-15,17-18,30H,5-10,16,19-20H2,1-4H3/b18-17+.
What are the key properties of 4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one has a molecular weight of 438.61 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-tributyl-3-hydroxy-5-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 53326738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).