[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate

C24H44O6 — CID 23065854

IUPAC[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate
SMILESCC(C)CCCCCCCCCCOC(=O)OC1CCCC(OC(=O)OC(C)C)C1
InChIInChI=1S/C24H44O6/c1-19(2)14-11-9-7-5-6-8-10-12-17-27-23(25)29-21-15-13-16-22(18-21)30-24(26)28-20(3)4/h19-22H,5-18H2,1-4H3
InChIKeyKNBPIBQHZWGZHO-UHFFFAOYSA-N
MW428.61 g/mol
LogP7.18
Rot. Bonds14

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

[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate (PubChem CID 23065854) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate.

Molecular Properties

Compound Name[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate
PubChem CID23065854
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate
SMILESCC(C)CCCCCCCCCCOC(=O)OC1CCCC(OC(=O)OC(C)C)C1
InChIInChI=1S/C24H44O6/c1-19(2)14-11-9-7-5-6-8-10-12-17-27-23(25)29-21-15-13-16-22(18-21)30-24(26)28-20(3)4/h19-22H,5-18H2,1-4H3
InChIKeyKNBPIBQHZWGZHO-UHFFFAOYSA-N
XLogP7.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.18
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-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23066888
[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
8-methylnonyl propan-2-yl carbonate
CID 174595196
[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

Frequently Asked Questions

What is the IUPAC name of [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate?
The IUPAC name of [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate (CID 23065854) is [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate.
What is the SMILES notation for [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate?
The canonical SMILES for [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate is CC(C)CCCCCCCCCCOC(=O)OC1CCCC(OC(=O)OC(C)C)C1.
What is the InChIKey of [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate?
The InChIKey is KNBPIBQHZWGZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-19(2)14-11-9-7-5-6-8-10-12-17-27-23(25)29-21-15-13-16-22(18-21)30-24(26)28-20(3)4/h19-22H,5-18H2,1-4H3.
What are the key properties of [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate?
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate has a molecular weight of 428.61 g/mol, XLogP of 7.18, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate is sourced from PubChem (CID 23065854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).