1-(4-propan-2-ylcyclohexylidene)propan-2-one

C12H20O — CID 103970926

IUPAC1-(4-propan-2-ylcyclohexylidene)propan-2-one
SMILESCC(=O)C=C1CCC(C(C)C)CC1
InChIInChI=1S/C12H20O/c1-9(2)12-6-4-11(5-7-12)8-10(3)13/h8-9,12H,4-7H2,1-3H3/b11-8-
InChIKeyGVGVCWRPGZVAQT-FLIBITNWSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds2

About 1-(4-propan-2-ylcyclohexylidene)propan-2-one

1-(4-propan-2-ylcyclohexylidene)propan-2-one (PubChem CID 103970926) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(4-propan-2-ylcyclohexylidene)propan-2-one.

Molecular Properties

Compound Name1-(4-propan-2-ylcyclohexylidene)propan-2-one
PubChem CID103970926
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-(4-propan-2-ylcyclohexylidene)propan-2-one
SMILESCC(=O)C=C1CCC(C(C)C)CC1
InChIInChI=1S/C12H20O/c1-9(2)12-6-4-11(5-7-12)8-10(3)13/h8-9,12H,4-7H2,1-3H3/b11-8-
InChIKeyGVGVCWRPGZVAQT-FLIBITNWSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
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 1-(4-propan-2-ylcyclohexylidene)propan-2-one?
The IUPAC name of 1-(4-propan-2-ylcyclohexylidene)propan-2-one (CID 103970926) is 1-(4-propan-2-ylcyclohexylidene)propan-2-one.
What is the SMILES notation for 1-(4-propan-2-ylcyclohexylidene)propan-2-one?
The canonical SMILES for 1-(4-propan-2-ylcyclohexylidene)propan-2-one is CC(=O)C=C1CCC(C(C)C)CC1.
What is the InChIKey of 1-(4-propan-2-ylcyclohexylidene)propan-2-one?
The InChIKey is GVGVCWRPGZVAQT-FLIBITNWSA-N. The full InChI is InChI=1S/C12H20O/c1-9(2)12-6-4-11(5-7-12)8-10(3)13/h8-9,12H,4-7H2,1-3H3/b11-8-.
What are the key properties of 1-(4-propan-2-ylcyclohexylidene)propan-2-one?
1-(4-propan-2-ylcyclohexylidene)propan-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylcyclohexylidene)propan-2-one is sourced from PubChem (CID 103970926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).