1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane

C20H32O2 — CID 87726391

IUPAC1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane
SMILESCC/C=C/C=C/COC1(OC/C=C/C=C/CC)CCCCC1
InChIInChI=1S/C20H32O2/c1-3-5-7-9-14-18-21-20(16-12-11-13-17-20)22-19-15-10-8-6-4-2/h5-10,14-15H,3-4,11-13,16-19H2,1-2H3/b7-5+,8-6+,14-9+,15-10+
InChIKeyZWELFMFSSFOUSJ-FNFHSPGHSA-N
MW304.47 g/mol
LogP5.72
Rot. Bonds10

About 1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane

1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane (PubChem CID 87726391) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane.

Molecular Properties

Compound Name1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane
PubChem CID87726391
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane
SMILESCC/C=C/C=C/COC1(OC/C=C/C=C/CC)CCCCC1
InChIInChI=1S/C20H32O2/c1-3-5-7-9-14-18-21-20(16-12-11-13-17-20)22-19-15-10-8-6-4-2/h5-10,14-15H,3-4,11-13,16-19H2,1-2H3/b7-5+,8-6+,14-9+,15-10+
InChIKeyZWELFMFSSFOUSJ-FNFHSPGHSA-N
XLogP5.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(prop-2-enoxy)cyclohexane
CID 10867252
1,1-dipropoxycyclodecane
CID 89439642
1,1-bis(hept-3-enoxy)cyclohexane
CID 69187054
(5E)-octa-3,5-diene
CID 173104147
1-ethoxy-1-(1-ethoxycyclohexyl)oxycyclohexane
CID 154120160
1,1-dibutoxycyclooctane
CID 18791994
ethane;(3Z,5Z)-octa-3,5-diene
CID 142104932
1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide
CID 175350547
1,1-dibutoxycyclopentane
CID 18792031
1,1-bis(3-chloropropoxy)cyclohexane
CID 139677347
[(2E,4E)-hepta-2,4-dienyl] carbamate
CID 125475387
1-methoxydodeca-1,3,5,7,9-pentaene
CID 71335564

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane?
The IUPAC name of 1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane (CID 87726391) is 1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane.
What is the SMILES notation for 1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane?
The canonical SMILES for 1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane is CC/C=C/C=C/COC1(OC/C=C/C=C/CC)CCCCC1.
What is the InChIKey of 1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane?
The InChIKey is ZWELFMFSSFOUSJ-FNFHSPGHSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-5-7-9-14-18-21-20(16-12-11-13-17-20)22-19-15-10-8-6-4-2/h5-10,14-15H,3-4,11-13,16-19H2,1-2H3/b7-5+,8-6+,14-9+,15-10+.
What are the key properties of 1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane?
1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane has a molecular weight of 304.47 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane is sourced from PubChem (CID 87726391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).