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

C29H40O4 — CID 53326740

IUPAC3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCC1=C(OCCC(C)C)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O
InChIInChI=1S/C29H40O4/c1-6-12-23-26(31)25(24(30)16-15-22-13-10-9-11-14-22)27(32)29(18-7-2,19-8-3)28(23)33-20-17-21(4)5/h9-11,13-16,21,31H,6-8,12,17-20H2,1-5H3/b16-15+
InChIKeyDLIZUMIMULYANW-FOCLMDBBSA-N
MW452.64 g/mol
LogP7.37
Rot. Bonds13

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

3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one (PubChem CID 53326740) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
PubChem CID53326740
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCC1=C(OCCC(C)C)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O
InChIInChI=1S/C29H40O4/c1-6-12-23-26(31)25(24(30)16-15-22-13-10-9-11-14-22)27(32)29(18-7-2,19-8-3)28(23)33-20-17-21(4)5/h9-11,13-16,21,31H,6-8,12,17-20H2,1-5H3/b16-15+
InChIKeyDLIZUMIMULYANW-FOCLMDBBSA-N
XLogP7.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.37
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-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one (CID 53326740) is 3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one is CCCC1=C(OCCC(C)C)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O.
What is the InChIKey of 3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The InChIKey is DLIZUMIMULYANW-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H40O4/c1-6-12-23-26(31)25(24(30)16-15-22-13-10-9-11-14-22)27(32)29(18-7-2,19-8-3)28(23)33-20-17-21(4)5/h9-11,13-16,21,31H,6-8,12,17-20H2,1-5H3/b16-15+.
What are the key properties of 3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one has a molecular weight of 452.64 g/mol, XLogP of 7.37, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(3-methylbutoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 53326740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).