2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one

C17H16O — CID 89145891

IUPAC2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one
SMILESC=C/C=C\C1=CC=C(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C17H16O/c1-3-4-5-15-10-11-16(17(15)18)12-14-8-6-13(2)7-9-14/h3-11H,1,12H2,2H3/b5-4-
InChIKeyOUFJYAWUKWQNTA-PLNGDYQASA-N
MW236.31 g/mol
LogP3.72
Rot. Bonds4

About 2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one

2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one (PubChem CID 89145891) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one
PubChem CID89145891
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one
SMILESC=C/C=C\C1=CC=C(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C17H16O/c1-3-4-5-15-10-11-16(17(15)18)12-14-8-6-13(2)7-9-14/h3-11H,1,12H2,2H3/b5-4-
InChIKeyOUFJYAWUKWQNTA-PLNGDYQASA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-N-[(4-methylphenyl)methyl]buta-1,3-dien-1-amine
CID 142100903
1-(buta-1,3-dienoxymethyl)-4-methylbenzene
CID 118966136
3-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 68740443
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
methane;1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 162237370
methane;1-methyl-4-prop-2-enylbenzene
CID 165001357
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
1-methyl-4-[(4-methylphenyl)methyl]benzene;pentafluoro-λ5-phosphane
CID 91507263
formaldehyde;2-(4-methylphenyl)ethanamine
CID 142897602
ethane;1-ethyl-4-methylbenzene;prop-1-ene
CID 143347591
N-[4-[(3E)-hexa-3,5-dienyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 88855641
N-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-methylaniline
CID 142208313

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one (CID 89145891) is 2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one is C=C/C=C\C1=CC=C(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one?
The InChIKey is OUFJYAWUKWQNTA-PLNGDYQASA-N. The full InChI is InChI=1S/C17H16O/c1-3-4-5-15-10-11-16(17(15)18)12-14-8-6-13(2)7-9-14/h3-11H,1,12H2,2H3/b5-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one?
2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one has a molecular weight of 236.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-5-[(4-methylphenyl)methyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 89145891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).