[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate

C64H120O12 — CID 23065960

IUPAC[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)OC1CC(OC(=O)OCCCCCCCCCCCCCCCC(C)C)C(OC(=O)OCCCCCCCCCCCCCCCC(C)C)CC1OC(=O)O
InChIInChI=1S/C64H120O12/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-70-62(67)74-58-53-60(76-64(69)72-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)59(52-57(58)73-61(65)66)75-63(68)71-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-60H,7-53H2,1-6H3,(H,65,66)
InChIKeyGYGJPZSFOQHABE-UHFFFAOYSA-N
MW1081.65 g/mol
LogP20.76
Rot. Bonds52

About [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate

[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate (PubChem CID 23065960) has the molecular formula C64H120O12 and a molecular weight of 1081.65 g/mol. Its IUPAC name is [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate.

Molecular Properties

Compound Name[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate
PubChem CID23065960
Molecular FormulaC64H120O12
Molecular Weight1081.65 g/mol
Exact Mass1080.88
IUPAC Name[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)OC1CC(OC(=O)OCCCCCCCCCCCCCCCC(C)C)C(OC(=O)OCCCCCCCCCCCCCCCC(C)C)CC1OC(=O)O
InChIInChI=1S/C64H120O12/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-70-62(67)74-58-53-60(76-64(69)72-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)59(52-57(58)73-61(65)66)75-63(68)71-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-60H,7-53H2,1-6H3,(H,65,66)
InChIKeyGYGJPZSFOQHABE-UHFFFAOYSA-N
XLogP20.76
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds52
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.65
LogP ≤ 520.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23065857
[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
bis(8-methylnonyl) carbonate
CID 23302119
[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate
CID 23066071
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066370
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23066888

Frequently Asked Questions

What is the IUPAC name of [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate?
The IUPAC name of [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate (CID 23065960) is [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate.
What is the SMILES notation for [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate?
The canonical SMILES for [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate is CC(C)CCCCCCCCCCCCCCCOC(=O)OC1CC(OC(=O)OCCCCCCCCCCCCCCCC(C)C)C(OC(=O)OCCCCCCCCCCCCCCCC(C)C)CC1OC(=O)O.
What is the InChIKey of [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate?
The InChIKey is GYGJPZSFOQHABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H120O12/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-70-62(67)74-58-53-60(76-64(69)72-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)59(52-57(58)73-61(65)66)75-63(68)71-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-60H,7-53H2,1-6H3,(H,65,66).
What are the key properties of [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate?
[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate has a molecular weight of 1081.65 g/mol, XLogP of 20.76, 52 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate is sourced from PubChem (CID 23065960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).