bis[(Z)-tetracont-9-en-18-yl] carbonate

C81H158O3 — CID 88508608

IUPACbis[(Z)-tetracont-9-en-18-yl] carbonate
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)OC(=O)OC(CCCCCCC/C=C\CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C81H158O3/c1-5-9-13-17-21-25-29-33-37-39-41-43-45-49-53-57-61-65-69-73-77-79(75-71-67-63-59-55-51-47-35-31-27-23-19-15-11-7-3)83-81(82)84-80(76-72-68-64-60-56-52-48-36-32-28-24-20-16-12-8-4)78-74-70-66-62-58-54-50-46-44-42-40-38-34-30-26-22-18-14-10-6-2/h35-36,47-48,79-80H,5-34,37-46,49-78H2,1-4H3/b47-35-,48-36-
InChIKeyKSXYEWBBYXPGCL-JZHLPYHCSA-N
MW1180.15 g/mol
LogP30.38
Rot. Bonds74

About bis[(Z)-tetracont-9-en-18-yl] carbonate

bis[(Z)-tetracont-9-en-18-yl] carbonate (PubChem CID 88508608) has the molecular formula C81H158O3 and a molecular weight of 1180.15 g/mol. Its IUPAC name is bis[(Z)-tetracont-9-en-18-yl] carbonate.

Molecular Properties

Compound Namebis[(Z)-tetracont-9-en-18-yl] carbonate
PubChem CID88508608
Molecular FormulaC81H158O3
Molecular Weight1180.15 g/mol
Exact Mass1179.22
IUPAC Namebis[(Z)-tetracont-9-en-18-yl] carbonate
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)OC(=O)OC(CCCCCCC/C=C\CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C81H158O3/c1-5-9-13-17-21-25-29-33-37-39-41-43-45-49-53-57-61-65-69-73-77-79(75-71-67-63-59-55-51-47-35-31-27-23-19-15-11-7-3)83-81(82)84-80(76-72-68-64-60-56-52-48-36-32-28-24-20-16-12-8-4)78-74-70-66-62-58-54-50-46-44-42-40-38-34-30-26-22-18-14-10-6-2/h35-36,47-48,79-80H,5-34,37-46,49-78H2,1-4H3/b47-35-,48-36-
InChIKeyKSXYEWBBYXPGCL-JZHLPYHCSA-N
XLogP30.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds74
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.15
LogP ≤ 530.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carbonic acid, 4-cycloocten-1-yl methyl ester
CID 5463762
Cyclooct-4-en-1-yl methyl carbonate
CID 54027559
(2s,12z)-2-Acetoxy-12-heptadecene
CID 16656794
[(2Z)-cyclooct-2-en-1-yl] methyl carbonate
CID 15550934
Octadec-9-enyl hydrogen carbonate
CID 54107937
Dioleyl carbonate
CID 57474348
Heptadec-12-en-2-yl acetate
CID 73299845
(z)-2-Acetoxy-12-heptadecene
CID 87813770
(z)-2-Acetoxy-10-heptadecene
CID 87814114
(2R,12Z)-2-acetoxy-12-heptadecene
CID 87814157
(e)-2-Acetoxy-13-heptadecene
CID 87814650
[(2S)-heptadec-12-en-2-yl] acetate
CID 91251913

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-tetracont-9-en-18-yl] carbonate?
The IUPAC name of bis[(Z)-tetracont-9-en-18-yl] carbonate (CID 88508608) is bis[(Z)-tetracont-9-en-18-yl] carbonate.
What is the SMILES notation for bis[(Z)-tetracont-9-en-18-yl] carbonate?
The canonical SMILES for bis[(Z)-tetracont-9-en-18-yl] carbonate is CCCCCCCC/C=C\CCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)OC(=O)OC(CCCCCCC/C=C\CCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of bis[(Z)-tetracont-9-en-18-yl] carbonate?
The InChIKey is KSXYEWBBYXPGCL-JZHLPYHCSA-N. The full InChI is InChI=1S/C81H158O3/c1-5-9-13-17-21-25-29-33-37-39-41-43-45-49-53-57-61-65-69-73-77-79(75-71-67-63-59-55-51-47-35-31-27-23-19-15-11-7-3)83-81(82)84-80(76-72-68-64-60-56-52-48-36-32-28-24-20-16-12-8-4)78-74-70-66-62-58-54-50-46-44-42-40-38-34-30-26-22-18-14-10-6-2/h35-36,47-48,79-80H,5-34,37-46,49-78H2,1-4H3/b47-35-,48-36-.
What are the key properties of bis[(Z)-tetracont-9-en-18-yl] carbonate?
bis[(Z)-tetracont-9-en-18-yl] carbonate has a molecular weight of 1180.15 g/mol, XLogP of 30.38, 74 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-tetracont-9-en-18-yl] carbonate is sourced from PubChem (CID 88508608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).