2-butylcyclohexan-1-one;ethene

C12H22O — CID 174843360

IUPAC2-butylcyclohexan-1-one;ethene
SMILESC=C.CCCCC1CCCCC1=O
InChIInChI=1S/C10H18O.C2H4/c1-2-3-6-9-7-4-5-8-10(9)11;1-2/h9H,2-8H2,1H3;1-2H2
InChIKeyYJJKCAOXUFMAOA-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.74
Rot. Bonds3

About 2-butylcyclohexan-1-one;ethene

2-butylcyclohexan-1-one;ethene (PubChem CID 174843360) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-butylcyclohexan-1-one;ethene.

Molecular Properties

Compound Name2-butylcyclohexan-1-one;ethene
PubChem CID174843360
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-butylcyclohexan-1-one;ethene
SMILESC=C.CCCCC1CCCCC1=O
InChIInChI=1S/C10H18O.C2H4/c1-2-3-6-9-7-4-5-8-10(9)11;1-2/h9H,2-8H2,1H3;1-2H2
InChIKeyYJJKCAOXUFMAOA-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.74
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-butylcyclohexan-1-one;ethene?
The IUPAC name of 2-butylcyclohexan-1-one;ethene (CID 174843360) is 2-butylcyclohexan-1-one;ethene.
What is the SMILES notation for 2-butylcyclohexan-1-one;ethene?
The canonical SMILES for 2-butylcyclohexan-1-one;ethene is C=C.CCCCC1CCCCC1=O.
What is the InChIKey of 2-butylcyclohexan-1-one;ethene?
The InChIKey is YJJKCAOXUFMAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C2H4/c1-2-3-6-9-7-4-5-8-10(9)11;1-2/h9H,2-8H2,1H3;1-2H2.
What are the key properties of 2-butylcyclohexan-1-one;ethene?
2-butylcyclohexan-1-one;ethene has a molecular weight of 182.31 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylcyclohexan-1-one;ethene is sourced from PubChem (CID 174843360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).