3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane

C13H22O — CID 141299695

IUPAC3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCC=CC1CCC2OC2C1
InChIInChI=1S/C13H22O/c1-2-3-4-5-6-7-11-8-9-12-13(10-11)14-12/h6-7,11-13H,2-5,8-10H2,1H3
InChIKeyIILGZXXPUNFLPH-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.69
Rot. Bonds5

About 3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane

3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 141299695) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane
PubChem CID141299695
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCC=CC1CCC2OC2C1
InChIInChI=1S/C13H22O/c1-2-3-4-5-6-7-11-8-9-12-13(10-11)14-12/h6-7,11-13H,2-5,8-10H2,1H3
InChIKeyIILGZXXPUNFLPH-UHFFFAOYSA-N
XLogP3.69
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-chloro-4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane
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2-[(E)-non-3-enyl]-5-[(E)-pent-1-enyl]piperidine
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CID 123968866

Frequently Asked Questions

What is the IUPAC name of 3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane (CID 141299695) is 3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane is CCCCCC=CC1CCC2OC2C1.
What is the InChIKey of 3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is IILGZXXPUNFLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-4-5-6-7-11-8-9-12-13(10-11)14-12/h6-7,11-13H,2-5,8-10H2,1H3.
What are the key properties of 3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane?
3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 194.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-1-enyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 141299695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).