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

C28H38O4 — CID 53317606

IUPAC3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCC1=C(OCC(C)C)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O
InChIInChI=1S/C28H38O4/c1-6-12-22-25(30)24(23(29)16-15-21-13-10-9-11-14-21)26(31)28(17-7-2,18-8-3)27(22)32-19-20(4)5/h9-11,13-16,20,30H,6-8,12,17-19H2,1-5H3/b16-15+
InChIKeyPNNFDYDQQDQWKH-FOCLMDBBSA-N
MW438.61 g/mol
LogP6.98
Rot. Bonds12

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

3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one (PubChem CID 53317606) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
PubChem CID53317606
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one
SMILESCCCC1=C(OCC(C)C)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O
InChIInChI=1S/C28H38O4/c1-6-12-22-25(30)24(23(29)16-15-21-13-10-9-11-14-21)26(31)28(17-7-2,18-8-3)27(22)32-19-20(4)5/h9-11,13-16,20,30H,6-8,12,17-19H2,1-5H3/b16-15+
InChIKeyPNNFDYDQQDQWKH-FOCLMDBBSA-N
XLogP6.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.98
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-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one (CID 53317606) is 3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one is CCCC1=C(OCC(C)C)C(CCC)(CCC)C(=O)C(C(=O)/C=C/c2ccccc2)=C1O.
What is the InChIKey of 3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
The InChIKey is PNNFDYDQQDQWKH-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H38O4/c1-6-12-22-25(30)24(23(29)16-15-21-13-10-9-11-14-21)26(31)28(17-7-2,18-8-3)27(22)32-19-20(4)5/h9-11,13-16,20,30H,6-8,12,17-19H2,1-5H3/b16-15+.
What are the key properties of 3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one?
3-hydroxy-5-(2-methylpropoxy)-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 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(2-methylpropoxy)-2-[(E)-3-phenylprop-2-enoyl]-4,6,6-tripropylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 53317606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).