1,1-bis(hept-3-enoxy)cyclohexane

C20H36O2 — CID 69187054

IUPAC1,1-bis(hept-3-enoxy)cyclohexane
SMILESCCCC=CCCOC1(OCCC=CCCC)CCCCC1
InChIInChI=1S/C20H36O2/c1-3-5-7-9-14-18-21-20(16-12-11-13-17-20)22-19-15-10-8-6-4-2/h7-10H,3-6,11-19H2,1-2H3
InChIKeyLBMJVHHNQOBLQW-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.17
Rot. Bonds12

About 1,1-bis(hept-3-enoxy)cyclohexane

1,1-bis(hept-3-enoxy)cyclohexane (PubChem CID 69187054) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1,1-bis(hept-3-enoxy)cyclohexane.

Molecular Properties

Compound Name1,1-bis(hept-3-enoxy)cyclohexane
PubChem CID69187054
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name1,1-bis(hept-3-enoxy)cyclohexane
SMILESCCCC=CCCOC1(OCCC=CCCC)CCCCC1
InChIInChI=1S/C20H36O2/c1-3-5-7-9-14-18-21-20(16-12-11-13-17-20)22-19-15-10-8-6-4-2/h7-10H,3-6,11-19H2,1-2H3
InChIKeyLBMJVHHNQOBLQW-UHFFFAOYSA-N
XLogP6.17
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 ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-dibutoxycyclooctane
CID 18791994
1,1-dipropoxycyclodecane
CID 89439642
1,1-dibutoxycyclopentane
CID 18792031
1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide
CID 175350547
1-ethoxyhept-3-ene
CID 547708
1,1-bis(3-chloropropoxy)cyclohexane
CID 139677347
1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane
CID 87726391
(E)-1-methoxyhept-3-ene
CID 13049937
1-ethoxy-1-(1-ethoxycyclohexyl)oxycyclohexane
CID 154120160
1,1-bis(3,3-dimethylbutoxy)cyclopentane
CID 155455157
(4E,8E)-dodeca-4,8-diene
CID 12576905
ethane;(E)-oct-4-ene
CID 142055407

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(hept-3-enoxy)cyclohexane?
The IUPAC name of 1,1-bis(hept-3-enoxy)cyclohexane (CID 69187054) is 1,1-bis(hept-3-enoxy)cyclohexane.
What is the SMILES notation for 1,1-bis(hept-3-enoxy)cyclohexane?
The canonical SMILES for 1,1-bis(hept-3-enoxy)cyclohexane is CCCC=CCCOC1(OCCC=CCCC)CCCCC1.
What is the InChIKey of 1,1-bis(hept-3-enoxy)cyclohexane?
The InChIKey is LBMJVHHNQOBLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-3-5-7-9-14-18-21-20(16-12-11-13-17-20)22-19-15-10-8-6-4-2/h7-10H,3-6,11-19H2,1-2H3.
What are the key properties of 1,1-bis(hept-3-enoxy)cyclohexane?
1,1-bis(hept-3-enoxy)cyclohexane has a molecular weight of 308.51 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(hept-3-enoxy)cyclohexane is sourced from PubChem (CID 69187054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).