[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate

C45H84O9 — CID 23065857

IUPAC[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
SMILESCC(C)CCCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCCCCCC(C)C)C1OC(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C45H84O9/c1-37(2)29-22-16-10-7-13-19-25-34-49-43(46)52-40-32-28-33-41(53-44(47)50-35-26-20-14-8-11-17-23-30-38(3)4)42(40)54-45(48)51-36-27-21-15-9-12-18-24-31-39(5)6/h37-42H,7-36H2,1-6H3
InChIKeyCZKFBMPGEUKXOE-UHFFFAOYSA-N
MW769.16 g/mol
LogP14.07
Rot. Bonds33

About [2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate

[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate (PubChem CID 23065857) has the molecular formula C45H84O9 and a molecular weight of 769.16 g/mol. Its IUPAC name is [2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate.

Molecular Properties

Compound Name[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
PubChem CID23065857
Molecular FormulaC45H84O9
Molecular Weight769.16 g/mol
Exact Mass768.61
IUPAC Name[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
SMILESCC(C)CCCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCCCCCC(C)C)C1OC(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C45H84O9/c1-37(2)29-22-16-10-7-13-19-25-34-49-43(46)52-40-32-28-33-41(53-44(47)50-35-26-20-14-8-11-17-23-30-38(3)4)42(40)54-45(48)51-36-27-21-15-9-12-18-24-31-39(5)6/h37-42H,7-36H2,1-6H3
InChIKeyCZKFBMPGEUKXOE-UHFFFAOYSA-N
XLogP14.07
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.16
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066370
[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
[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate
CID 23066071
[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate
CID 23065960
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate
CID 23065854
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23066888

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
The IUPAC name of [2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate (CID 23065857) is [2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate.
What is the SMILES notation for [2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
The canonical SMILES for [2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate is CC(C)CCCCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCCCCCC(C)C)C1OC(=O)OCCCCCCCCCC(C)C.
What is the InChIKey of [2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
The InChIKey is CZKFBMPGEUKXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84O9/c1-37(2)29-22-16-10-7-13-19-25-34-49-43(46)52-40-32-28-33-41(53-44(47)50-35-26-20-14-8-11-17-23-30-38(3)4)42(40)54-45(48)51-36-27-21-15-9-12-18-24-31-39(5)6/h37-42H,7-36H2,1-6H3.
What are the key properties of [2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate?
[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate has a molecular weight of 769.16 g/mol, XLogP of 14.07, 33 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate is sourced from PubChem (CID 23065857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).