1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one

C12H20O — CID 538941

IUPAC1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one
SMILESC=C(C)C1C(C(=O)C(C)C)C1(C)C
InChIInChI=1S/C12H20O/c1-7(2)9-10(12(9,5)6)11(13)8(3)4/h8-10H,1H2,2-6H3
InChIKeyJMQJIXGFDBRGSO-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.06
Rot. Bonds3

About 1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one

1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one (PubChem CID 538941) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one
PubChem CID538941
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one
SMILESC=C(C)C1C(C(=O)C(C)C)C1(C)C
InChIInChI=1S/C12H20O/c1-7(2)9-10(12(9,5)6)11(13)8(3)4/h8-10H,1H2,2-6H3
InChIKeyJMQJIXGFDBRGSO-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.06
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 1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one?
The IUPAC name of 1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one (CID 538941) is 1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one is C=C(C)C1C(C(=O)C(C)C)C1(C)C.
What is the InChIKey of 1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one?
The InChIKey is JMQJIXGFDBRGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-7(2)9-10(12(9,5)6)11(13)8(3)4/h8-10H,1H2,2-6H3.
What are the key properties of 1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one?
1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-prop-1-en-2-ylcyclopropyl)-2-methylpropan-1-one is sourced from PubChem (CID 538941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).