3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one

C12H20O3 — CID 57102796

IUPAC3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one
SMILESCC=C(C)C1CC(=O)CCC1(OC)OC
InChIInChI=1S/C12H20O3/c1-5-9(2)11-8-10(13)6-7-12(11,14-3)15-4/h5,11H,6-8H2,1-4H3
InChIKeyFQPGXMHJRPTDOD-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds3

About 3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one

3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one (PubChem CID 57102796) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one.

Molecular Properties

Compound Name3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one
PubChem CID57102796
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one
SMILESCC=C(C)C1CC(=O)CCC1(OC)OC
InChIInChI=1S/C12H20O3/c1-5-9(2)11-8-10(13)6-7-12(11,14-3)15-4/h5,11H,6-8H2,1-4H3
InChIKeyFQPGXMHJRPTDOD-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate
CID 11171552
Methyl 2-(6-methylcyclohexen-1-yl)acetate
CID 13301905
4,4-Dimethoxy-3-(2-methylprop-1-enyl)cyclohexan-1-one
CID 54119156
Methyl (4-propylidenecyclohexyl)acetate
CID 54378474
Methyl 3-(2-methyl-4-oxocyclohex-2-en-1-yl)pent-3-enoate
CID 68117013
4,4-Dimethoxy-2-(2-methylprop-1-enyl)cyclohexan-1-one
CID 70095808
3-[(E)-but-2-en-2-yl]-4,4-dimethoxycyclohexan-1-one
CID 141972305
4-(4-Methoxy-6-methylcyclohexen-1-yl)butan-2-one
CID 164022670
1-[(6S,8E)-8-ethylidene-1,4-dioxaspiro[4.5]decan-6-yl]propan-2-one
CID 10933111
methyl 2-[(2E)-2-ethylidenecyclohexyl]acetate
CID 13298617
3,3-Dimethoxy-4,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 14386769
(1S,4R)-3,3-dimethoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 25227881

Frequently Asked Questions

What is the IUPAC name of 3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one?
The IUPAC name of 3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one (CID 57102796) is 3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one.
What is the SMILES notation for 3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one?
The canonical SMILES for 3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one is CC=C(C)C1CC(=O)CCC1(OC)OC.
What is the InChIKey of 3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one?
The InChIKey is FQPGXMHJRPTDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-9(2)11-8-10(13)6-7-12(11,14-3)15-4/h5,11H,6-8H2,1-4H3.
What are the key properties of 3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one?
3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yl-4,4-dimethoxycyclohexan-1-one is sourced from PubChem (CID 57102796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).