[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate

C32H60O6 — CID 23066139

IUPAC[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate
SMILESCC(C)CCCCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCCCCC(C)C)C1
InChIInChI=1S/C32H60O6/c1-27(2)20-15-11-7-5-6-9-13-17-24-35-31(33)37-29-22-19-23-30(26-29)38-32(34)36-25-18-14-10-8-12-16-21-28(3)4/h27-30H,5-26H2,1-4H3
InChIKeyUQCYYNUISQOEMS-UHFFFAOYSA-N
MW540.83 g/mol
LogP10.16
Rot. Bonds22

About [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate

[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate (PubChem CID 23066139) has the molecular formula C32H60O6 and a molecular weight of 540.83 g/mol. Its IUPAC name is [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate.

Molecular Properties

Compound Name[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate
PubChem CID23066139
Molecular FormulaC32H60O6
Molecular Weight540.83 g/mol
Exact Mass540.44
IUPAC Name[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate
SMILESCC(C)CCCCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCCCCC(C)C)C1
InChIInChI=1S/C32H60O6/c1-27(2)20-15-11-7-5-6-9-13-17-24-35-31(33)37-29-22-19-23-30(26-29)38-32(34)36-25-18-14-10-8-12-16-21-28(3)4/h27-30H,5-26H2,1-4H3
InChIKeyUQCYYNUISQOEMS-UHFFFAOYSA-N
XLogP10.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 510.16
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-(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-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23066888
[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
[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23065867
[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23065857
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
bis(8-methylnonyl) carbonate
CID 23302119

Frequently Asked Questions

What is the IUPAC name of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate?
The IUPAC name of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate (CID 23066139) is [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate.
What is the SMILES notation for [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate?
The canonical SMILES for [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate is CC(C)CCCCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCCCCC(C)C)C1.
What is the InChIKey of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate?
The InChIKey is UQCYYNUISQOEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O6/c1-27(2)20-15-11-7-5-6-9-13-17-24-35-31(33)37-29-22-19-23-30(26-29)38-32(34)36-25-18-14-10-8-12-16-21-28(3)4/h27-30H,5-26H2,1-4H3.
What are the key properties of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate?
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate has a molecular weight of 540.83 g/mol, XLogP of 10.16, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate is sourced from PubChem (CID 23066139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).