3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one

C10H12O — CID 166057582

IUPAC3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)C(=C(C)C)C=C1
InChIInChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6H,1-3H3
InChIKeyDJUORNCKRNTACV-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.41
Rot. Bonds

About 3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one

3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one (PubChem CID 166057582) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one
PubChem CID166057582
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)C(=C(C)C)C=C1
InChIInChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6H,1-3H3
InChIKeyDJUORNCKRNTACV-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.41
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 3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one?
The IUPAC name of 3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one (CID 166057582) is 3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one is CC1=CC(=O)C(=C(C)C)C=C1.
What is the InChIKey of 3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one?
The InChIKey is DJUORNCKRNTACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6H,1-3H3.
What are the key properties of 3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one?
3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one has a molecular weight of 148.20 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-one is sourced from PubChem (CID 166057582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).