butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H16O3 — CID 12914725

IUPACbutyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)C1CC2C=CC1O2
InChIInChI=1S/C11H16O3/c1-2-3-6-13-11(12)9-7-8-4-5-10(9)14-8/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyJVXBFZDOGQYPLH-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds4

About butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 12914725) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID12914725
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namebutyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)C1CC2C=CC1O2
InChIInChI=1S/C11H16O3/c1-2-3-6-13-11(12)9-7-8-4-5-10(9)14-8/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyJVXBFZDOGQYPLH-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70380617
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
octyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139998314
butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 98156367
(1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate
CID 71412253
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559

Frequently Asked Questions

What is the IUPAC name of butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 12914725) is butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCOC(=O)C1CC2C=CC1O2.
What is the InChIKey of butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JVXBFZDOGQYPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-6-13-11(12)9-7-8-4-5-10(9)14-8/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 12914725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).