bis(docosa-7,10,13,16,19-pentaenyl) carbonate

C45H70O3 — CID 173337934

IUPACbis(docosa-7,10,13,16,19-pentaenyl) carbonate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCCCOC(=O)OCCCCCCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C45H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-45(46)48-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32H,3-4,9-10,15-16,21-22,27-28,33-44H2,1-2H3
InChIKeyNQLBKMPZLMLEQZ-UHFFFAOYSA-N
MW659.05 g/mol
LogP14.54
Rot. Bonds32

About bis(docosa-7,10,13,16,19-pentaenyl) carbonate

bis(docosa-7,10,13,16,19-pentaenyl) carbonate (PubChem CID 173337934) has the molecular formula C45H70O3 and a molecular weight of 659.05 g/mol. Its IUPAC name is bis(docosa-7,10,13,16,19-pentaenyl) carbonate.

Molecular Properties

Compound Namebis(docosa-7,10,13,16,19-pentaenyl) carbonate
PubChem CID173337934
Molecular FormulaC45H70O3
Molecular Weight659.05 g/mol
Exact Mass658.53
IUPAC Namebis(docosa-7,10,13,16,19-pentaenyl) carbonate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCCCOC(=O)OCCCCCCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C45H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-45(46)48-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32H,3-4,9-10,15-16,21-22,27-28,33-44H2,1-2H3
InChIKeyNQLBKMPZLMLEQZ-UHFFFAOYSA-N
XLogP14.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 514.54
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

docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
octadeca-9,12,15-trienyl 2-sulfanylacetate
CID 54295287
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
[(Z)-tridec-10-enyl] acetate
CID 13086957
[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
CID 25157608
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337

Frequently Asked Questions

What is the IUPAC name of bis(docosa-7,10,13,16,19-pentaenyl) carbonate?
The IUPAC name of bis(docosa-7,10,13,16,19-pentaenyl) carbonate (CID 173337934) is bis(docosa-7,10,13,16,19-pentaenyl) carbonate.
What is the SMILES notation for bis(docosa-7,10,13,16,19-pentaenyl) carbonate?
The canonical SMILES for bis(docosa-7,10,13,16,19-pentaenyl) carbonate is CCC=CCC=CCC=CCC=CCC=CCCCCCCOC(=O)OCCCCCCC=CCC=CCC=CCC=CCC=CCC.
What is the InChIKey of bis(docosa-7,10,13,16,19-pentaenyl) carbonate?
The InChIKey is NQLBKMPZLMLEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-45(46)48-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32H,3-4,9-10,15-16,21-22,27-28,33-44H2,1-2H3.
What are the key properties of bis(docosa-7,10,13,16,19-pentaenyl) carbonate?
bis(docosa-7,10,13,16,19-pentaenyl) carbonate has a molecular weight of 659.05 g/mol, XLogP of 14.54, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(docosa-7,10,13,16,19-pentaenyl) carbonate is sourced from PubChem (CID 173337934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).