2-cyclohex-2-en-1-yl-2-methylpentan-3-one

C12H20O — CID 59350174

IUPAC2-cyclohex-2-en-1-yl-2-methylpentan-3-one
SMILESCCC(=O)C(C)(C)C1C=CCCC1
InChIInChI=1S/C12H20O/c1-4-11(13)12(2,3)10-8-6-5-7-9-10/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeySPISYDRMHQZIRL-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds3

About 2-cyclohex-2-en-1-yl-2-methylpentan-3-one

2-cyclohex-2-en-1-yl-2-methylpentan-3-one (PubChem CID 59350174) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-yl-2-methylpentan-3-one.

Molecular Properties

Compound Name2-cyclohex-2-en-1-yl-2-methylpentan-3-one
PubChem CID59350174
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-cyclohex-2-en-1-yl-2-methylpentan-3-one
SMILESCCC(=O)C(C)(C)C1C=CCCC1
InChIInChI=1S/C12H20O/c1-4-11(13)12(2,3)10-8-6-5-7-9-10/h6,8,10H,4-5,7,9H2,1-3H3
InChIKeySPISYDRMHQZIRL-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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 2-cyclohex-2-en-1-yl-2-methylpentan-3-one?
The IUPAC name of 2-cyclohex-2-en-1-yl-2-methylpentan-3-one (CID 59350174) is 2-cyclohex-2-en-1-yl-2-methylpentan-3-one.
What is the SMILES notation for 2-cyclohex-2-en-1-yl-2-methylpentan-3-one?
The canonical SMILES for 2-cyclohex-2-en-1-yl-2-methylpentan-3-one is CCC(=O)C(C)(C)C1C=CCCC1.
What is the InChIKey of 2-cyclohex-2-en-1-yl-2-methylpentan-3-one?
The InChIKey is SPISYDRMHQZIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-4-11(13)12(2,3)10-8-6-5-7-9-10/h6,8,10H,4-5,7,9H2,1-3H3.
What are the key properties of 2-cyclohex-2-en-1-yl-2-methylpentan-3-one?
2-cyclohex-2-en-1-yl-2-methylpentan-3-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-yl-2-methylpentan-3-one is sourced from PubChem (CID 59350174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).