ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate

C13H20O2 — CID 15074780

IUPACethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate
SMILESC=CC(C)C1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C13H20O2/c1-4-10(3)11-8-6-7-9-12(11)13(14)15-5-2/h4,10H,1,5-9H2,2-3H3
InChIKeyZNTUPCSDAIYBBE-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds4

About ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate

ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate (PubChem CID 15074780) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate
PubChem CID15074780
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate
SMILESC=CC(C)C1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C13H20O2/c1-4-10(3)11-8-6-7-9-12(11)13(14)15-5-2/h4,10H,1,5-9H2,2-3H3
InChIKeyZNTUPCSDAIYBBE-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate (CID 15074780) is ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate is C=CC(C)C1=C(C(=O)OCC)CCCC1.
What is the InChIKey of ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate?
The InChIKey is ZNTUPCSDAIYBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-10(3)11-8-6-7-9-12(11)13(14)15-5-2/h4,10H,1,5-9H2,2-3H3.
What are the key properties of ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate?
ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-3-en-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 15074780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).