2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate

C63H116O15 — CID 154733643

IUPAC2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate
SMILESCCCCCCC(O)C/C=C\CCCCCCCOC(=O)OCCOCC(COCCOC(=O)OCCCCCCC/C=C\CC(O)CCCCCC)OCCOC(=O)OCCCCCCC/C=C\CC(O)CCCCCC
InChIInChI=1S/C63H116O15/c1-4-7-10-31-40-57(64)43-34-25-19-13-16-22-28-37-46-73-61(67)76-51-49-70-55-60(72-53-54-78-63(69)75-48-39-30-24-18-15-21-27-36-45-59(66)42-33-12-9-6-3)56-71-50-52-77-62(68)74-47-38-29-23-17-14-20-26-35-44-58(65)41-32-11-8-5-2/h25-27,34-36,57-60,64-66H,4-24,28-33,37-56H2,1-3H3/b34-25-,35-26-,36-27-
InChIKeyLXZHFNATOMRESM-AAKVHIHISA-N
MW1113.61 g/mol
LogP15.72
Rot. Bonds59

About 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate

2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate (PubChem CID 154733643) has the molecular formula C63H116O15 and a molecular weight of 1113.61 g/mol. Its IUPAC name is 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate.

Molecular Properties

Compound Name2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate
PubChem CID154733643
Molecular FormulaC63H116O15
Molecular Weight1113.61 g/mol
Exact Mass1112.83
IUPAC Name2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate
SMILESCCCCCCC(O)C/C=C\CCCCCCCOC(=O)OCCOCC(COCCOC(=O)OCCCCCCC/C=C\CC(O)CCCCCC)OCCOC(=O)OCCCCCCC/C=C\CC(O)CCCCCC
InChIInChI=1S/C63H116O15/c1-4-7-10-31-40-57(64)43-34-25-19-13-16-22-28-37-46-73-61(67)76-51-49-70-55-60(72-53-54-78-63(69)75-48-39-30-24-18-15-21-27-36-45-59(66)42-33-12-9-6-3)56-71-50-52-77-62(68)74-47-38-29-23-17-14-20-26-35-44-58(65)41-32-11-8-5-2/h25-27,34-36,57-60,64-66H,4-24,28-33,37-56H2,1-3H3/b34-25-,35-26-,36-27-
InChIKeyLXZHFNATOMRESM-AAKVHIHISA-N
XLogP15.72
TPSA194.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds59
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.61
LogP ≤ 515.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate?
The IUPAC name of 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate (CID 154733643) is 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate.
What is the SMILES notation for 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate?
The canonical SMILES for 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate is CCCCCCC(O)C/C=C\CCCCCCCOC(=O)OCCOCC(COCCOC(=O)OCCCCCCC/C=C\CC(O)CCCCCC)OCCOC(=O)OCCCCCCC/C=C\CC(O)CCCCCC.
What is the InChIKey of 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate?
The InChIKey is LXZHFNATOMRESM-AAKVHIHISA-N. The full InChI is InChI=1S/C63H116O15/c1-4-7-10-31-40-57(64)43-34-25-19-13-16-22-28-37-46-73-61(67)76-51-49-70-55-60(72-53-54-78-63(69)75-48-39-30-24-18-15-21-27-36-45-59(66)42-33-12-9-6-3)56-71-50-52-77-62(68)74-47-38-29-23-17-14-20-26-35-44-58(65)41-32-11-8-5-2/h25-27,34-36,57-60,64-66H,4-24,28-33,37-56H2,1-3H3/b34-25-,35-26-,36-27-.
What are the key properties of 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate?
2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate has a molecular weight of 1113.61 g/mol, XLogP of 15.72, 59 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate is sourced from PubChem (CID 154733643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).