(6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one

C33H38O — CID 102572876

IUPAC(6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one
SMILESCC(C)=C=C(c1ccccc1)C(C)(C)/C=C/C(=O)/C=C/C(C)(C)C(=C=C(C)C)c1ccccc1
InChIInChI=1S/C33H38O/c1-25(2)23-30(27-15-11-9-12-16-27)32(5,6)21-19-29(34)20-22-33(7,8)31(24-26(3)4)28-17-13-10-14-18-28/h9-22H,1-8H3/b21-19+,22-20+
InChIKeyHONBBZFEEUZZOD-FLFKKZLDSA-N
MW450.67 g/mol
LogP9.02
Rot. Bonds8

About (6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one

(6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one (PubChem CID 102572876) has the molecular formula C33H38O and a molecular weight of 450.67 g/mol. Its IUPAC name is (6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one.

Molecular Properties

Compound Name(6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one
PubChem CID102572876
Molecular FormulaC33H38O
Molecular Weight450.67 g/mol
Exact Mass450.29
IUPAC Name(6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one
SMILESCC(C)=C=C(c1ccccc1)C(C)(C)/C=C/C(=O)/C=C/C(C)(C)C(=C=C(C)C)c1ccccc1
InChIInChI=1S/C33H38O/c1-25(2)23-30(27-15-11-9-12-16-27)32(5,6)21-19-29(34)20-22-33(7,8)31(24-26(3)4)28-17-13-10-14-18-28/h9-22H,1-8H3/b21-19+,22-20+
InChIKeyHONBBZFEEUZZOD-FLFKKZLDSA-N
XLogP9.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one?
The IUPAC name of (6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one (CID 102572876) is (6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one.
What is the SMILES notation for (6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one?
The canonical SMILES for (6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one is CC(C)=C=C(c1ccccc1)C(C)(C)/C=C/C(=O)/C=C/C(C)(C)C(=C=C(C)C)c1ccccc1.
What is the InChIKey of (6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one?
The InChIKey is HONBBZFEEUZZOD-FLFKKZLDSA-N. The full InChI is InChI=1S/C33H38O/c1-25(2)23-30(27-15-11-9-12-16-27)32(5,6)21-19-29(34)20-22-33(7,8)31(24-26(3)4)28-17-13-10-14-18-28/h9-22H,1-8H3/b21-19+,22-20+.
What are the key properties of (6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one?
(6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one has a molecular weight of 450.67 g/mol, XLogP of 9.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9E)-2,5,5,11,11,14-hexamethyl-4,12-diphenylpentadeca-2,3,6,9,12,13-hexaen-8-one is sourced from PubChem (CID 102572876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).