ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate

C13H20O3 — CID 103574682

IUPACethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate
SMILESC=CC(C)C1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C13H20O3/c1-4-10(3)13(12(15)16-5-2)9-7-6-8-11(13)14/h4,10H,1,5-9H2,2-3H3
InChIKeyJWPIYXVZIIZFTH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds4

About ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate

ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate (PubChem CID 103574682) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate
PubChem CID103574682
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate
SMILESC=CC(C)C1(C(=O)OCC)CCCCC1=O
InChIInChI=1S/C13H20O3/c1-4-10(3)13(12(15)16-5-2)9-7-6-8-11(13)14/h4,10H,1,5-9H2,2-3H3
InChIKeyJWPIYXVZIIZFTH-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
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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Related Compounds

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CID 300027
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CID 129628078
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CID 10910452
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
Ethyl 2-acetyl-4-(1-acetyl-2-oxocyclohexyl)-2-fluoropent-4-enoate
CID 134853347
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 13293344
ethyl (1S,2S,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 23258109
ethyl 3-oxo-4-[(1R)-1,3,3-trimethyl-2-methylidenecyclohexyl]butanoate
CID 102243752
Ethyl 2-(2-ethenyl-1-methyl-5-oxocyclopentyl)acetate
CID 134901193

Frequently Asked Questions

What is the IUPAC name of ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate (CID 103574682) is ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate is C=CC(C)C1(C(=O)OCC)CCCCC1=O.
What is the InChIKey of ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate?
The InChIKey is JWPIYXVZIIZFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-10(3)13(12(15)16-5-2)9-7-6-8-11(13)14/h4,10H,1,5-9H2,2-3H3.
What are the key properties of ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate?
ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 103574682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).