[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate

C20H36O6 — CID 23066370

IUPAC[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
SMILESCC(C)CCCOC(=O)OC1CCCCC1OC(=O)OCCCC(C)C
InChIInChI=1S/C20H36O6/c1-15(2)9-7-13-23-19(21)25-17-11-5-6-12-18(17)26-20(22)24-14-8-10-16(3)4/h15-18H,5-14H2,1-4H3
InChIKeyXNDYBQDOXCFCTE-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.48
Rot. Bonds10

About [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate

[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate (PubChem CID 23066370) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate.

Molecular Properties

Compound Name[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
PubChem CID23066370
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
SMILESCC(C)CCCOC(=O)OC1CCCCC1OC(=O)OCCCC(C)C
InChIInChI=1S/C20H36O6/c1-15(2)9-7-13-23-19(21)25-17-11-5-6-12-18(17)26-20(22)24-14-8-10-16(3)4/h15-18H,5-14H2,1-4H3
InChIKeyXNDYBQDOXCFCTE-UHFFFAOYSA-N
XLogP5.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23065857
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate
CID 23066831
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
[2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066838
4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
CID 91700652
[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
CID 23066705
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate
CID 23066139
[3-(8-methylnonoxycarbonyloxy)cyclohexyl] 7-methyloctyl carbonate
CID 23066419
[3-(6-methylheptoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
CID 23066545
4-methylpentyl cyclopentanecarboxylate
CID 566242

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate?
The IUPAC name of [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate (CID 23066370) is [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate.
What is the SMILES notation for [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate?
The canonical SMILES for [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate is CC(C)CCCOC(=O)OC1CCCCC1OC(=O)OCCCC(C)C.
What is the InChIKey of [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate?
The InChIKey is XNDYBQDOXCFCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6/c1-15(2)9-7-13-23-19(21)25-17-11-5-6-12-18(17)26-20(22)24-14-8-10-16(3)4/h15-18H,5-14H2,1-4H3.
What are the key properties of [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate?
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate has a molecular weight of 372.50 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate is sourced from PubChem (CID 23066370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).