[2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate

C28H52O6 — CID 23066838

IUPAC[2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
SMILESCCCCC(CC)COC(=O)OC1CCCCC1OC(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C28H52O6/c1-5-7-18-24(6-2)22-32-28(30)34-26-20-15-14-19-25(26)33-27(29)31-21-16-12-10-8-9-11-13-17-23(3)4/h23-26H,5-22H2,1-4H3
InChIKeyLYISMBBONPRUHZ-UHFFFAOYSA-N
MW484.72 g/mol
LogP8.60
Rot. Bonds18

About [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate

[2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate (PubChem CID 23066838) has the molecular formula C28H52O6 and a molecular weight of 484.72 g/mol. Its IUPAC name is [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate.

Molecular Properties

Compound Name[2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
PubChem CID23066838
Molecular FormulaC28H52O6
Molecular Weight484.72 g/mol
Exact Mass484.38
IUPAC Name[2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
SMILESCCCCC(CC)COC(=O)OC1CCCCC1OC(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C28H52O6/c1-5-7-18-24(6-2)22-32-28(30)34-26-20-15-14-19-25(26)33-27(29)31-21-16-12-10-8-9-11-13-17-23(3)4/h23-26H,5-22H2,1-4H3
InChIKeyLYISMBBONPRUHZ-UHFFFAOYSA-N
XLogP8.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 58.60
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

[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate
CID 23066831
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
tert-butyl [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] carbonate
CID 23066473
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066370
[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23065857
2-ethylhexyl pentadecyl carbonate
CID 91693131
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23066888
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
CID 23066705

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
The IUPAC name of [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate (CID 23066838) is [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate.
What is the SMILES notation for [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
The canonical SMILES for [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate is CCCCC(CC)COC(=O)OC1CCCCC1OC(=O)OCCCCCCCCCC(C)C.
What is the InChIKey of [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
The InChIKey is LYISMBBONPRUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O6/c1-5-7-18-24(6-2)22-32-28(30)34-26-20-15-14-19-25(26)33-27(29)31-21-16-12-10-8-9-11-13-17-23(3)4/h23-26H,5-22H2,1-4H3.
What are the key properties of [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
[2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate has a molecular weight of 484.72 g/mol, XLogP of 8.60, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate is sourced from PubChem (CID 23066838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).