[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate

C24H44O6 — CID 23066071

IUPAC[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate
SMILESCC(C)CCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCC(C)C)C1
InChIInChI=1S/C24H44O6/c1-19(2)12-9-7-5-6-8-10-16-27-23(25)29-21-13-11-14-22(18-21)30-24(26)28-17-15-20(3)4/h19-22H,5-18H2,1-4H3
InChIKeyQSKROROQXGDMQO-UHFFFAOYSA-N
MW428.61 g/mol
LogP7.04
Rot. Bonds14

About [3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate

[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate (PubChem CID 23066071) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is [3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate.

Molecular Properties

Compound Name[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate
PubChem CID23066071
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate
SMILESCC(C)CCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCC(C)C)C1
InChIInChI=1S/C24H44O6/c1-19(2)12-9-7-5-6-8-10-16-27-23(25)29-21-13-11-14-22(18-21)30-24(26)28-17-15-20(3)4/h19-22H,5-18H2,1-4H3
InChIKeyQSKROROQXGDMQO-UHFFFAOYSA-N
XLogP7.04
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 ≤ 57.04
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-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23066888
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate
CID 23065854
[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23065867
[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
[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-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate?
The IUPAC name of [3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate (CID 23066071) is [3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate.
What is the SMILES notation for [3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate?
The canonical SMILES for [3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate is CC(C)CCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCC(C)C)C1.
What is the InChIKey of [3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate?
The InChIKey is QSKROROQXGDMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-19(2)12-9-7-5-6-8-10-16-27-23(25)29-21-13-11-14-22(18-21)30-24(26)28-17-15-20(3)4/h19-22H,5-18H2,1-4H3.
What are the key properties of [3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate?
[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate has a molecular weight of 428.61 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate is sourced from PubChem (CID 23066071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).