(3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one

C31H38O — CID 144852951

IUPAC(3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one
SMILESC=C/C=C(\C=C)C(=O)Cc1c(C(C)(C)C)ccc(C(C)(C)C)c1CC(=C)c1ccccc1
InChIInChI=1S/C31H38O/c1-10-15-23(11-2)29(32)21-26-25(20-22(3)24-16-13-12-14-17-24)27(30(4,5)6)18-19-28(26)31(7,8)9/h10-19H,1-3,20-21H2,4-9H3/b23-15+
InChIKeyTVDLDZOOXNQCNN-HZHRSRAPSA-N
MW426.64 g/mol
LogP7.95
Rot. Bonds8

About (3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one

(3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one (PubChem CID 144852951) has the molecular formula C31H38O and a molecular weight of 426.64 g/mol. Its IUPAC name is (3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one
PubChem CID144852951
Molecular FormulaC31H38O
Molecular Weight426.64 g/mol
Exact Mass426.29
IUPAC Name(3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one
SMILESC=C/C=C(\C=C)C(=O)Cc1c(C(C)(C)C)ccc(C(C)(C)C)c1CC(=C)c1ccccc1
InChIInChI=1S/C31H38O/c1-10-15-23(11-2)29(32)21-26-25(20-22(3)24-16-13-12-14-17-24)27(30(4,5)6)18-19-28(26)31(7,8)9/h10-19H,1-3,20-21H2,4-9H3/b23-15+
InChIKeyTVDLDZOOXNQCNN-HZHRSRAPSA-N
XLogP7.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one?
The IUPAC name of (3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one (CID 144852951) is (3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one?
The canonical SMILES for (3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one is C=C/C=C(\C=C)C(=O)Cc1c(C(C)(C)C)ccc(C(C)(C)C)c1CC(=C)c1ccccc1.
What is the InChIKey of (3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one?
The InChIKey is TVDLDZOOXNQCNN-HZHRSRAPSA-N. The full InChI is InChI=1S/C31H38O/c1-10-15-23(11-2)29(32)21-26-25(20-22(3)24-16-13-12-14-17-24)27(30(4,5)6)18-19-28(26)31(7,8)9/h10-19H,1-3,20-21H2,4-9H3/b23-15+.
What are the key properties of (3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one?
(3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one has a molecular weight of 426.64 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[3,6-ditert-butyl-2-(2-phenylprop-2-enyl)phenyl]-3-ethenylhexa-3,5-dien-2-one is sourced from PubChem (CID 144852951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).