1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one

C10H12O — CID 15771385

IUPAC1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1C=CC=C1
InChIInChI=1S/C10H12O/c1-8(2)7-10(11)9-5-3-4-6-9/h3-7,9H,1-2H3
InChIKeyBOXKMFMXJNHPBN-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.26
Rot. Bonds2

About 1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one

1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one (PubChem CID 15771385) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one
PubChem CID15771385
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)C1C=CC=C1
InChIInChI=1S/C10H12O/c1-8(2)7-10(11)9-5-3-4-6-9/h3-7,9H,1-2H3
InChIKeyBOXKMFMXJNHPBN-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.26
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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Related Compounds

bis(1-cyclopenta-2,4-dien-1-ylethanone);iron
CID 176507815
1-cyclopenta-2,4-dien-1-ylprop-2-en-1-one
CID 15784096
(Z)-1-cyclopenta-2,4-dien-1-yl-4,4,4-trifluoro-3-hydroxybut-2-en-1-one
CID 102459818
1,2-di(cyclopenta-2,4-dien-1-yl)ethane-1,2-dione
CID 102577689
1-cyclopenta-2,4-dien-1-yl-2-methylprop-2-en-1-one
CID 87460656
acetic acid;cyclohexa-3,5-diene-1,2-diol
CID 71339851
1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone
CID 15577447
cyclohepta-2,4,6-triene-1-carboxylic acid
CID 10844436
1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one
CID 115780844
(Z)-1-cyclohexa-2,4-dien-1-ylpent-2-ene-1,4-dione
CID 11001591
cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate
CID 175912306
1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone
CID 45085524

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one?
The IUPAC name of 1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one (CID 15771385) is 1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one is CC(C)=CC(=O)C1C=CC=C1.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one?
The InChIKey is BOXKMFMXJNHPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-8(2)7-10(11)9-5-3-4-6-9/h3-7,9H,1-2H3.
What are the key properties of 1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one?
1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one has a molecular weight of 148.20 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one is sourced from PubChem (CID 15771385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).