1,3-bis(hept-5-enoxy)cyclohexane

C20H36O2 — CID 142724748

IUPAC1,3-bis(hept-5-enoxy)cyclohexane
SMILESCC=CCCCCOC1CCCC(OCCCCC=CC)C1
InChIInChI=1S/C20H36O2/c1-3-5-7-9-11-16-21-19-14-13-15-20(18-19)22-17-12-10-8-6-4-2/h3-6,19-20H,7-18H2,1-2H3
InChIKeyFSOJLZAPUKTQMT-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.82
Rot. Bonds12

About 1,3-bis(hept-5-enoxy)cyclohexane

1,3-bis(hept-5-enoxy)cyclohexane (PubChem CID 142724748) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1,3-bis(hept-5-enoxy)cyclohexane.

Molecular Properties

Compound Name1,3-bis(hept-5-enoxy)cyclohexane
PubChem CID142724748
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name1,3-bis(hept-5-enoxy)cyclohexane
SMILESCC=CCCCCOC1CCCC(OCCCCC=CC)C1
InChIInChI=1S/C20H36O2/c1-3-5-7-9-11-16-21-19-14-13-15-20(18-19)22-17-12-10-8-6-4-2/h3-6,19-20H,7-18H2,1-2H3
InChIKeyFSOJLZAPUKTQMT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hept-5-enoxy)cyclohexane?
The IUPAC name of 1,3-bis(hept-5-enoxy)cyclohexane (CID 142724748) is 1,3-bis(hept-5-enoxy)cyclohexane.
What is the SMILES notation for 1,3-bis(hept-5-enoxy)cyclohexane?
The canonical SMILES for 1,3-bis(hept-5-enoxy)cyclohexane is CC=CCCCCOC1CCCC(OCCCCC=CC)C1.
What is the InChIKey of 1,3-bis(hept-5-enoxy)cyclohexane?
The InChIKey is FSOJLZAPUKTQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-3-5-7-9-11-16-21-19-14-13-15-20(18-19)22-17-12-10-8-6-4-2/h3-6,19-20H,7-18H2,1-2H3.
What are the key properties of 1,3-bis(hept-5-enoxy)cyclohexane?
1,3-bis(hept-5-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 1,3-bis(hept-5-enoxy)cyclohexane is sourced from PubChem (CID 142724748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).