1,2-bis[(E)-hept-3-enoxy]cyclohexane

C20H36O2 — CID 24957520

IUPAC1,2-bis[(E)-hept-3-enoxy]cyclohexane
SMILESCCC/C=C/CCOC1CCCCC1OCC/C=C/CCC
InChIInChI=1S/C20H36O2/c1-3-5-7-9-13-17-21-19-15-11-12-16-20(19)22-18-14-10-8-6-4-2/h7-10,19-20H,3-6,11-18H2,1-2H3/b9-7+,10-8+
InChIKeyOMKREMVGYNXDDX-FIFLTTCUSA-N
MW308.51 g/mol
LogP5.82
Rot. Bonds12

About 1,2-bis[(E)-hept-3-enoxy]cyclohexane

1,2-bis[(E)-hept-3-enoxy]cyclohexane (PubChem CID 24957520) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1,2-bis[(E)-hept-3-enoxy]cyclohexane.

Molecular Properties

Compound Name1,2-bis[(E)-hept-3-enoxy]cyclohexane
PubChem CID24957520
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name1,2-bis[(E)-hept-3-enoxy]cyclohexane
SMILESCCC/C=C/CCOC1CCCCC1OCC/C=C/CCC
InChIInChI=1S/C20H36O2/c1-3-5-7-9-13-17-21-19-15-11-12-16-20(19)22-18-14-10-8-6-4-2/h7-10,19-20H,3-6,11-18H2,1-2H3/b9-7+,10-8+
InChIKeyOMKREMVGYNXDDX-FIFLTTCUSA-N
XLogP5.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2-bis[(E)-hept-2-enoxy]cyclohexane
CID 24957150
1,2-bis[(E)-hex-2-enoxy]cyclohexane
CID 24957151
1,2-bis[(E)-pent-2-enoxy]cyclohexane
CID 24957155
1,2-bis[(E)-hept-4-enoxy]cyclohexane
CID 24957524
1,2-bis[(E)-hex-4-enoxy]cyclohexane
CID 24957525
1,2-Bis(pent-4-enoxy)cyclohexane
CID 24957528
1,2-bis[(E)-hept-5-enoxy]cyclohexane
CID 24957905
1,2-Bis(hex-5-enoxy)cyclohexane
CID 24957906
1,2-Bis(hept-6-enoxy)cyclohexane
CID 24957909
11,12-Diethoxytetracos-5-ene
CID 54215876
1,2-Bis(hept-3-enoxy)cyclohexane
CID 68537336
1,2-Bis(hept-2-enoxy)cyclohexane
CID 68537481

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-hept-3-enoxy]cyclohexane?
The IUPAC name of 1,2-bis[(E)-hept-3-enoxy]cyclohexane (CID 24957520) is 1,2-bis[(E)-hept-3-enoxy]cyclohexane.
What is the SMILES notation for 1,2-bis[(E)-hept-3-enoxy]cyclohexane?
The canonical SMILES for 1,2-bis[(E)-hept-3-enoxy]cyclohexane is CCC/C=C/CCOC1CCCCC1OCC/C=C/CCC.
What is the InChIKey of 1,2-bis[(E)-hept-3-enoxy]cyclohexane?
The InChIKey is OMKREMVGYNXDDX-FIFLTTCUSA-N. The full InChI is InChI=1S/C20H36O2/c1-3-5-7-9-13-17-21-19-15-11-12-16-20(19)22-18-14-10-8-6-4-2/h7-10,19-20H,3-6,11-18H2,1-2H3/b9-7+,10-8+.
What are the key properties of 1,2-bis[(E)-hept-3-enoxy]cyclohexane?
1,2-bis[(E)-hept-3-enoxy]cyclohexane has a molecular weight of 308.51 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-hept-3-enoxy]cyclohexane is sourced from PubChem (CID 24957520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).