1,3-bis(oct-7-enoxy)cyclohexane

C22H40O2 — CID 142724789

IUPAC1,3-bis(oct-7-enoxy)cyclohexane
SMILESC=CCCCCCCOC1CCCC(OCCCCCCC=C)C1
InChIInChI=1S/C22H40O2/c1-3-5-7-9-11-13-18-23-21-16-15-17-22(20-21)24-19-14-12-10-8-6-4-2/h3-4,21-22H,1-2,5-20H2
InChIKeyATDKZAXPMNKCJP-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.60
Rot. Bonds16

About 1,3-bis(oct-7-enoxy)cyclohexane

1,3-bis(oct-7-enoxy)cyclohexane (PubChem CID 142724789) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 1,3-bis(oct-7-enoxy)cyclohexane.

Molecular Properties

Compound Name1,3-bis(oct-7-enoxy)cyclohexane
PubChem CID142724789
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name1,3-bis(oct-7-enoxy)cyclohexane
SMILESC=CCCCCCCOC1CCCC(OCCCCCCC=C)C1
InChIInChI=1S/C22H40O2/c1-3-5-7-9-11-13-18-23-21-16-15-17-22(20-21)24-19-14-12-10-8-6-4-2/h3-4,21-22H,1-2,5-20H2
InChIKeyATDKZAXPMNKCJP-UHFFFAOYSA-N
XLogP6.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.60
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(oct-7-enoxy)cyclohexane?
The IUPAC name of 1,3-bis(oct-7-enoxy)cyclohexane (CID 142724789) is 1,3-bis(oct-7-enoxy)cyclohexane.
What is the SMILES notation for 1,3-bis(oct-7-enoxy)cyclohexane?
The canonical SMILES for 1,3-bis(oct-7-enoxy)cyclohexane is C=CCCCCCCOC1CCCC(OCCCCCCC=C)C1.
What is the InChIKey of 1,3-bis(oct-7-enoxy)cyclohexane?
The InChIKey is ATDKZAXPMNKCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-3-5-7-9-11-13-18-23-21-16-15-17-22(20-21)24-19-14-12-10-8-6-4-2/h3-4,21-22H,1-2,5-20H2.
What are the key properties of 1,3-bis(oct-7-enoxy)cyclohexane?
1,3-bis(oct-7-enoxy)cyclohexane has a molecular weight of 336.56 g/mol, XLogP of 6.60, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(oct-7-enoxy)cyclohexane is sourced from PubChem (CID 142724789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).