[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate

C27H50O6 — CID 23066705

IUPAC[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
SMILESCC(C)CCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCC(C)C)C1
InChIInChI=1S/C27H50O6/c1-22(2)15-10-7-5-6-8-12-19-30-26(28)32-24-17-14-18-25(21-24)33-27(29)31-20-13-9-11-16-23(3)4/h22-25H,5-21H2,1-4H3
InChIKeyGYAIBCYOIOFDBY-UHFFFAOYSA-N
MW470.69 g/mol
LogP8.21
Rot. Bonds17

About [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate

[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate (PubChem CID 23066705) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate.

Molecular Properties

Compound Name[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
PubChem CID23066705
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Name[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
SMILESCC(C)CCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCC(C)C)C1
InChIInChI=1S/C27H50O6/c1-22(2)15-10-7-5-6-8-12-19-30-26(28)32-24-17-14-18-25(21-24)33-27(29)31-20-13-9-11-16-23(3)4/h22-25H,5-21H2,1-4H3
InChIKeyGYAIBCYOIOFDBY-UHFFFAOYSA-N
XLogP8.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 58.21
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] 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] propan-2-yl carbonate
CID 23065854
[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
[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
bis(8-methylnonyl) carbonate
CID 23302119

Frequently Asked Questions

What is the IUPAC name of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate?
The IUPAC name of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate (CID 23066705) is [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate.
What is the SMILES notation for [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate?
The canonical SMILES for [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate is CC(C)CCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCC(C)C)C1.
What is the InChIKey of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate?
The InChIKey is GYAIBCYOIOFDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6/c1-22(2)15-10-7-5-6-8-12-19-30-26(28)32-24-17-14-18-25(21-24)33-27(29)31-20-13-9-11-16-23(3)4/h22-25H,5-21H2,1-4H3.
What are the key properties of [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate?
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate has a molecular weight of 470.69 g/mol, XLogP of 8.21, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate is sourced from PubChem (CID 23066705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).