(3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one

C25H26O — CID 71769457

IUPAC(3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one
SMILESCCC/C=C(\CCC)C(=O)/C=C(/C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O/c1-3-5-15-23(12-4-2)25(26)20-24(22-16-10-7-11-17-22)19-18-21-13-8-6-9-14-21/h6-11,13-17,20H,3-5,12H2,1-2H3/b23-15+,24-20-
InChIKeyFVYHGCDNVRFHRK-XZIKTUPWSA-N
MW342.48 g/mol
LogP6.22
Rot. Bonds7

About (3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one

(3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one (PubChem CID 71769457) has the molecular formula C25H26O and a molecular weight of 342.48 g/mol. Its IUPAC name is (3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one.

Molecular Properties

Compound Name(3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one
PubChem CID71769457
Molecular FormulaC25H26O
Molecular Weight342.48 g/mol
Exact Mass342.20
IUPAC Name(3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one
SMILESCCC/C=C(\CCC)C(=O)/C=C(/C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O/c1-3-5-15-23(12-4-2)25(26)20-24(22-16-10-7-11-17-22)19-18-21-13-8-6-9-14-21/h6-11,13-17,20H,3-5,12H2,1-2H3/b23-15+,24-20-
InChIKeyFVYHGCDNVRFHRK-XZIKTUPWSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one?
The IUPAC name of (3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one (CID 71769457) is (3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one.
What is the SMILES notation for (3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one?
The canonical SMILES for (3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one is CCC/C=C(\CCC)C(=O)/C=C(/C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of (3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one?
The InChIKey is FVYHGCDNVRFHRK-XZIKTUPWSA-N. The full InChI is InChI=1S/C25H26O/c1-3-5-15-23(12-4-2)25(26)20-24(22-16-10-7-11-17-22)19-18-21-13-8-6-9-14-21/h6-11,13-17,20H,3-5,12H2,1-2H3/b23-15+,24-20-.
What are the key properties of (3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one?
(3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one has a molecular weight of 342.48 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-1,3-diphenyl-6-propyldeca-3,6-dien-1-yn-5-one is sourced from PubChem (CID 71769457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).