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

C28H38O4 — CID 53324179

IUPAC5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCCOC1=C(CCC)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CCC)CCC
InChIInChI=1S/C28H38O4/c1-5-9-20-32-27-22(13-6-2)25(30)24(26(31)28(27,18-7-3)19-8-4)23(29)17-16-21-14-11-10-12-15-21/h10-12,14-17,30H,5-9,13,18-20H2,1-4H3/b17-16+
InChIKeyWOSUOWPUHJGPLY-WUKNDPDISA-N
MW438.61 g/mol
LogP7.12
Rot. Bonds13

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

5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one (PubChem CID 53324179) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
PubChem CID53324179
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCCOC1=C(CCC)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CCC)CCC
InChIInChI=1S/C28H38O4/c1-5-9-20-32-27-22(13-6-2)25(30)24(26(31)28(27,18-7-3)19-8-4)23(29)17-16-21-14-11-10-12-15-21/h10-12,14-17,30H,5-9,13,18-20H2,1-4H3/b17-16+
InChIKeyWOSUOWPUHJGPLY-WUKNDPDISA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one (CID 53324179) is 5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one is CCCCOC1=C(CCC)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CCC)CCC.
What is the InChIKey of 5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The InChIKey is WOSUOWPUHJGPLY-WUKNDPDISA-N. The full InChI is InChI=1S/C28H38O4/c1-5-9-20-32-27-22(13-6-2)25(30)24(26(31)28(27,18-7-3)19-8-4)23(29)17-16-21-14-11-10-12-15-21/h10-12,14-17,30H,5-9,13,18-20H2,1-4H3/b17-16+.
What are the key properties of 5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-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 5-butoxy-3-hydroxy-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 53324179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).