4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one

C13H20O — CID 126581557

IUPAC4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one
SMILESCC(=O)CCC1=CCC(=C(C)C)CC1
InChIInChI=1S/C13H20O/c1-10(2)13-8-6-12(7-9-13)5-4-11(3)14/h6H,4-5,7-9H2,1-3H3
InChIKeyWXVIPLAPHNETRC-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.80
Rot. Bonds3

About 4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one

4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one (PubChem CID 126581557) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one
PubChem CID126581557
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one
SMILESCC(=O)CCC1=CCC(=C(C)C)CC1
InChIInChI=1S/C13H20O/c1-10(2)13-8-6-12(7-9-13)5-4-11(3)14/h6H,4-5,7-9H2,1-3H3
InChIKeyWXVIPLAPHNETRC-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.80
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 4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one?
The IUPAC name of 4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one (CID 126581557) is 4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one.
What is the SMILES notation for 4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one?
The canonical SMILES for 4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one is CC(=O)CCC1=CCC(=C(C)C)CC1.
What is the InChIKey of 4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one?
The InChIKey is WXVIPLAPHNETRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-10(2)13-8-6-12(7-9-13)5-4-11(3)14/h6H,4-5,7-9H2,1-3H3.
What are the key properties of 4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one?
4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylidenecyclohexen-1-yl)butan-2-one is sourced from PubChem (CID 126581557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).