[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate

C25H46O6 — CID 23066888

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

About [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate

[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate (PubChem CID 23066888) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
PubChem CID23066888
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
SMILESCC(C)CCCCCCCCCCOC(=O)OC1CCCC(OC(=O)OCC(C)C)C1
InChIInChI=1S/C25H46O6/c1-20(2)14-11-9-7-5-6-8-10-12-17-28-24(26)30-22-15-13-16-23(18-22)31-25(27)29-19-21(3)4/h20-23H,5-19H2,1-4H3
InChIKeyKLOPZUZYSUAJIR-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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Related Compounds

[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
CID 23066705
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate
CID 23066139
[3-(6-methylheptoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
CID 23066545
[3-(8-methylnonoxycarbonyloxy)cyclohexyl] 7-methyloctyl carbonate
CID 23066419
[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate
CID 23066071
[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23065867
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate
CID 23065854
[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23065857
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433

Frequently Asked Questions

What is the IUPAC name of [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate?
The IUPAC name of [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate (CID 23066888) is [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate.
What is the SMILES notation for [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate?
The canonical SMILES for [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate is CC(C)CCCCCCCCCCOC(=O)OC1CCCC(OC(=O)OCC(C)C)C1.
What is the InChIKey of [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate?
The InChIKey is KLOPZUZYSUAJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6/c1-20(2)14-11-9-7-5-6-8-10-12-17-28-24(26)30-22-15-13-16-23(18-22)31-25(27)29-19-21(3)4/h20-23H,5-19H2,1-4H3.
What are the key properties of [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate?
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl 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-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate is sourced from PubChem (CID 23066888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).