1,2-di(heptan-2-yloxy)cyclohexane

C20H40O2 — CID 91603551

IUPAC1,2-di(heptan-2-yloxy)cyclohexane
SMILESCCCCCC(C)OC1CCCCC1OC(C)CCCCC
InChIInChI=1S/C20H40O2/c1-5-7-9-13-17(3)21-19-15-11-12-16-20(19)22-18(4)14-10-8-6-2/h17-20H,5-16H2,1-4H3
InChIKeyAZIPDYQLFZFVMN-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.27
Rot. Bonds12

About 1,2-di(heptan-2-yloxy)cyclohexane

1,2-di(heptan-2-yloxy)cyclohexane (PubChem CID 91603551) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 1,2-di(heptan-2-yloxy)cyclohexane.

Molecular Properties

Compound Name1,2-di(heptan-2-yloxy)cyclohexane
PubChem CID91603551
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name1,2-di(heptan-2-yloxy)cyclohexane
SMILESCCCCCC(C)OC1CCCCC1OC(C)CCCCC
InChIInChI=1S/C20H40O2/c1-5-7-9-13-17(3)21-19-15-11-12-16-20(19)22-18(4)14-10-8-6-2/h17-20H,5-16H2,1-4H3
InChIKeyAZIPDYQLFZFVMN-UHFFFAOYSA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-di(heptan-2-yloxy)cyclohexane?
The IUPAC name of 1,2-di(heptan-2-yloxy)cyclohexane (CID 91603551) is 1,2-di(heptan-2-yloxy)cyclohexane.
What is the SMILES notation for 1,2-di(heptan-2-yloxy)cyclohexane?
The canonical SMILES for 1,2-di(heptan-2-yloxy)cyclohexane is CCCCCC(C)OC1CCCCC1OC(C)CCCCC.
What is the InChIKey of 1,2-di(heptan-2-yloxy)cyclohexane?
The InChIKey is AZIPDYQLFZFVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-5-7-9-13-17(3)21-19-15-11-12-16-20(19)22-18(4)14-10-8-6-2/h17-20H,5-16H2,1-4H3.
What are the key properties of 1,2-di(heptan-2-yloxy)cyclohexane?
1,2-di(heptan-2-yloxy)cyclohexane has a molecular weight of 312.54 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(heptan-2-yloxy)cyclohexane is sourced from PubChem (CID 91603551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).