ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one

C10H14O2 — CID 174562501

IUPACethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one
SMILESC=C.CC1C(=O)CCCC1=C=O
InChIInChI=1S/C8H10O2.C2H4/c1-6-7(5-9)3-2-4-8(6)10;1-2/h6H,2-4H2,1H3;1-2H2
InChIKeyBSGGXVUGARTIPM-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.94
Rot. Bonds

About ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one

ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one (PubChem CID 174562501) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one.

Molecular Properties

Compound Nameethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one
PubChem CID174562501
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Nameethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one
SMILESC=C.CC1C(=O)CCCC1=C=O
InChIInChI=1S/C8H10O2.C2H4/c1-6-7(5-9)3-2-4-8(6)10;1-2/h6H,2-4H2,1H3;1-2H2
InChIKeyBSGGXVUGARTIPM-UHFFFAOYSA-N
XLogP1.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one?
The IUPAC name of ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one (CID 174562501) is ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one.
What is the SMILES notation for ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one?
The canonical SMILES for ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one is C=C.CC1C(=O)CCCC1=C=O.
What is the InChIKey of ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one?
The InChIKey is BSGGXVUGARTIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C2H4/c1-6-7(5-9)3-2-4-8(6)10;1-2/h6H,2-4H2,1H3;1-2H2.
What are the key properties of ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one?
ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one is sourced from PubChem (CID 174562501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).