1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one

C25H28O — CID 130257529

IUPAC1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one
SMILESC=CCC1C(CCC(=O)CC2=CC=C(CC)C2)=CC=C1c1ccccc1
InChIInChI=1S/C25H28O/c1-3-8-24-22(14-16-25(24)21-9-6-5-7-10-21)13-15-23(26)18-20-12-11-19(4-2)17-20/h3,5-7,9-12,14,16,24H,1,4,8,13,15,17-18H2,2H3
InChIKeyBCDRCCVZEOOOKD-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.61
Rot. Bonds9

About 1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one

1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one (PubChem CID 130257529) has the molecular formula C25H28O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one
PubChem CID130257529
Molecular FormulaC25H28O
Molecular Weight344.50 g/mol
Exact Mass344.21
IUPAC Name1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one
SMILESC=CCC1C(CCC(=O)CC2=CC=C(CC)C2)=CC=C1c1ccccc1
InChIInChI=1S/C25H28O/c1-3-8-24-22(14-16-25(24)21-9-6-5-7-10-21)13-15-23(26)18-20-12-11-19(4-2)17-20/h3,5-7,9-12,14,16,24H,1,4,8,13,15,17-18H2,2H3
InChIKeyBCDRCCVZEOOOKD-UHFFFAOYSA-N
XLogP6.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one?
The IUPAC name of 1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one (CID 130257529) is 1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one.
What is the SMILES notation for 1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one?
The canonical SMILES for 1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one is C=CCC1C(CCC(=O)CC2=CC=C(CC)C2)=CC=C1c1ccccc1.
What is the InChIKey of 1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one?
The InChIKey is BCDRCCVZEOOOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O/c1-3-8-24-22(14-16-25(24)21-9-6-5-7-10-21)13-15-23(26)18-20-12-11-19(4-2)17-20/h3,5-7,9-12,14,16,24H,1,4,8,13,15,17-18H2,2H3.
What are the key properties of 1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one?
1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one has a molecular weight of 344.50 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one is sourced from PubChem (CID 130257529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).