[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate

C27H42O9 — CID 23066782

IUPAC[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate
SMILESO=C(OC1CCCCC1)OC1CC(OC(=O)OC2CCCCC2)CC(OC(=O)OC2CCCCC2)C1
InChIInChI=1S/C27H42O9/c28-25(31-19-10-4-1-5-11-19)34-22-16-23(35-26(29)32-20-12-6-2-7-13-20)18-24(17-22)36-27(30)33-21-14-8-3-9-15-21/h19-24H,1-18H2
InChIKeyMIQQHKQKRZHVGV-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.73
Rot. Bonds6

About [3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate

[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate (PubChem CID 23066782) has the molecular formula C27H42O9 and a molecular weight of 510.62 g/mol. Its IUPAC name is [3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate.

Molecular Properties

Compound Name[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate
PubChem CID23066782
Molecular FormulaC27H42O9
Molecular Weight510.62 g/mol
Exact Mass510.28
IUPAC Name[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate
SMILESO=C(OC1CCCCC1)OC1CC(OC(=O)OC2CCCCC2)CC(OC(=O)OC2CCCCC2)C1
InChIInChI=1S/C27H42O9/c28-25(31-19-10-4-1-5-11-19)34-22-16-23(35-26(29)32-20-12-6-2-7-13-20)18-24(17-22)36-27(30)33-21-14-8-3-9-15-21/h19-24H,1-18H2
InChIKeyMIQQHKQKRZHVGV-UHFFFAOYSA-N
XLogP6.73
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dicyclononyl carbonate
CID 139618210
cyclodecyl cyclodecyloxycarbonyloxy carbonate
CID 139793916
cyclohexyl (4-methoxycarbonyloxycyclohexyl) carbonate
CID 23066096
cyclohexyl iodo carbonate
CID 139427010
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
cyclooctyl cyclooctanecarboxylate
CID 57160377
cyclohexyl carbonochloridate;methane
CID 157322505
cyclohexyl hydroxymethyl carbonate
CID 54112347
tert-butyl (4-cyclohexyloxycarbonyloxycyclohexyl) carbonate
CID 23066168
cycloheptyl hydrogen carbonate
CID 23179405
cyclooctyl carbonochloridate;ethane
CID 144532416
cycloheptyl iodomethyl carbonate
CID 86119288

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate?
The IUPAC name of [3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate (CID 23066782) is [3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate.
What is the SMILES notation for [3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate?
The canonical SMILES for [3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate is O=C(OC1CCCCC1)OC1CC(OC(=O)OC2CCCCC2)CC(OC(=O)OC2CCCCC2)C1.
What is the InChIKey of [3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate?
The InChIKey is MIQQHKQKRZHVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O9/c28-25(31-19-10-4-1-5-11-19)34-22-16-23(35-26(29)32-20-12-6-2-7-13-20)18-24(17-22)36-27(30)33-21-14-8-3-9-15-21/h19-24H,1-18H2.
What are the key properties of [3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate?
[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate has a molecular weight of 510.62 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate is sourced from PubChem (CID 23066782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).