ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate

C13H18O3 — CID 101472921

IUPACethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(=C)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H18O3/c1-5-16-12(15)13(11(4)14)9(2)7-6-8-10(13)3/h2-3,5-8H2,1,4H3
InChIKeyZMINRVIMFJXJCH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds3

About ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate

ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate (PubChem CID 101472921) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate
PubChem CID101472921
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(=C)C1(C(C)=O)C(=O)OCC
InChIInChI=1S/C13H18O3/c1-5-16-12(15)13(11(4)14)9(2)7-6-8-10(13)3/h2-3,5-8H2,1,4H3
InChIKeyZMINRVIMFJXJCH-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate (CID 101472921) is ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate is C=C1CCCC(=C)C1(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate?
The InChIKey is ZMINRVIMFJXJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-16-12(15)13(11(4)14)9(2)7-6-8-10(13)3/h2-3,5-8H2,1,4H3.
What are the key properties of ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate?
ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-2,6-dimethylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 101472921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).