butyl 2-acetyloxycyclohex-3-ene-1-carboxylate

C13H20O4 — CID 58743904

IUPACbutyl 2-acetyloxycyclohex-3-ene-1-carboxylate
SMILESCCCCOC(=O)C1CCC=CC1OC(C)=O
InChIInChI=1S/C13H20O4/c1-3-4-9-16-13(15)11-7-5-6-8-12(11)17-10(2)14/h6,8,11-12H,3-5,7,9H2,1-2H3
InChIKeyNWCPGWHEGZTLNQ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds5

About butyl 2-acetyloxycyclohex-3-ene-1-carboxylate

butyl 2-acetyloxycyclohex-3-ene-1-carboxylate (PubChem CID 58743904) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is butyl 2-acetyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-acetyloxycyclohex-3-ene-1-carboxylate
PubChem CID58743904
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namebutyl 2-acetyloxycyclohex-3-ene-1-carboxylate
SMILESCCCCOC(=O)C1CCC=CC1OC(C)=O
InChIInChI=1S/C13H20O4/c1-3-4-9-16-13(15)11-7-5-6-8-12(11)17-10(2)14/h6,8,11-12H,3-5,7,9H2,1-2H3
InChIKeyNWCPGWHEGZTLNQ-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-acetyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of butyl 2-acetyloxycyclohex-3-ene-1-carboxylate (CID 58743904) is butyl 2-acetyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for butyl 2-acetyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for butyl 2-acetyloxycyclohex-3-ene-1-carboxylate is CCCCOC(=O)C1CCC=CC1OC(C)=O.
What is the InChIKey of butyl 2-acetyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is NWCPGWHEGZTLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-9-16-13(15)11-7-5-6-8-12(11)17-10(2)14/h6,8,11-12H,3-5,7,9H2,1-2H3.
What are the key properties of butyl 2-acetyloxycyclohex-3-ene-1-carboxylate?
butyl 2-acetyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-acetyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 58743904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).