[3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate

C25H46O6 — CID 23066654

IUPAC[3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate
SMILESCC(C)CCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCC(C)C)C1
InChIInChI=1S/C25H46O6/c1-20(2)13-8-6-5-7-10-17-28-24(26)30-22-15-12-16-23(19-22)31-25(27)29-18-11-9-14-21(3)4/h20-23H,5-19H2,1-4H3
InChIKeyKYXZHAVTIAKGOQ-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.43
Rot. Bonds15

About [3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate

[3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate (PubChem CID 23066654) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is [3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate.

Molecular Properties

Compound Name[3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate
PubChem CID23066654
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name[3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate
SMILESCC(C)CCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCC(C)C)C1
InChIInChI=1S/C25H46O6/c1-20(2)13-8-6-5-7-10-17-28-24(26)30-22-15-12-16-23(19-22)31-25(27)29-18-11-9-14-21(3)4/h20-23H,5-19H2,1-4H3
InChIKeyKYXZHAVTIAKGOQ-UHFFFAOYSA-N
XLogP7.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate?
The IUPAC name of [3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate (CID 23066654) is [3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate.
What is the SMILES notation for [3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate?
The canonical SMILES for [3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate is CC(C)CCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCC(C)C)C1.
What is the InChIKey of [3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate?
The InChIKey is KYXZHAVTIAKGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6/c1-20(2)13-8-6-5-7-10-17-28-24(26)30-22-15-12-16-23(19-22)31-25(27)29-18-11-9-14-21(3)4/h20-23H,5-19H2,1-4H3.
What are the key properties of [3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate?
[3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate has a molecular weight of 442.64 g/mol, XLogP of 7.43, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate is sourced from PubChem (CID 23066654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).