[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate

C29H54O6 — CID 23066648

IUPAC[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
SMILESCC(C)CCCCCCCCCOC(=O)OC1CCCCC1OC(=O)OCCCCCCC(C)C
InChIInChI=1S/C29H54O6/c1-24(2)18-12-8-6-5-7-10-16-22-32-28(30)34-26-20-14-15-21-27(26)35-29(31)33-23-17-11-9-13-19-25(3)4/h24-27H,5-23H2,1-4H3
InChIKeyXDFDCKZIALETJE-UHFFFAOYSA-N
MW498.75 g/mol
LogP8.99
Rot. Bonds19

About [2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate

[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate (PubChem CID 23066648) has the molecular formula C29H54O6 and a molecular weight of 498.75 g/mol. Its IUPAC name is [2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate.

Molecular Properties

Compound Name[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
PubChem CID23066648
Molecular FormulaC29H54O6
Molecular Weight498.75 g/mol
Exact Mass498.39
IUPAC Name[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
SMILESCC(C)CCCCCCCCCOC(=O)OC1CCCCC1OC(=O)OCCCCCCC(C)C
InChIInChI=1S/C29H54O6/c1-24(2)18-12-8-6-5-7-10-16-22-32-28(30)34-26-20-14-15-21-27(26)35-29(31)33-23-17-11-9-13-19-25(3)4/h24-27H,5-23H2,1-4H3
InChIKeyXDFDCKZIALETJE-UHFFFAOYSA-N
XLogP8.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 58.99
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] 4-methylpentyl carbonate
CID 23066370
[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23065857
[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
[2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066838
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
[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
[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate
CID 23065960
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate
CID 23066831
[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate
CID 23066071

Frequently Asked Questions

What is the IUPAC name of [2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
The IUPAC name of [2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate (CID 23066648) is [2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate.
What is the SMILES notation for [2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
The canonical SMILES for [2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate is CC(C)CCCCCCCCCOC(=O)OC1CCCCC1OC(=O)OCCCCCCC(C)C.
What is the InChIKey of [2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
The InChIKey is XDFDCKZIALETJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O6/c1-24(2)18-12-8-6-5-7-10-16-22-32-28(30)34-26-20-14-15-21-27(26)35-29(31)33-23-17-11-9-13-19-25(3)4/h24-27H,5-23H2,1-4H3.
What are the key properties of [2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate has a molecular weight of 498.75 g/mol, XLogP of 8.99, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate is sourced from PubChem (CID 23066648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).