docosyl octadeca-9,12,15-trienyl carbonate

C41H76O3 — CID 54294383

IUPACdocosyl octadeca-9,12,15-trienyl carbonate
SMILESCCC=CCC=CCC=CCCCCCCCCOC(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H76O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44-41(42)43-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20H,3-5,7,9-11,13,15-17,19,21-40H2,1-2H3
InChIKeyRZTRMTBADBQTGM-UHFFFAOYSA-N
MW617.06 g/mol
LogP14.55
Rot. Bonds35

About docosyl octadeca-9,12,15-trienyl carbonate

docosyl octadeca-9,12,15-trienyl carbonate (PubChem CID 54294383) has the molecular formula C41H76O3 and a molecular weight of 617.06 g/mol. Its IUPAC name is docosyl octadeca-9,12,15-trienyl carbonate.

Molecular Properties

Compound Namedocosyl octadeca-9,12,15-trienyl carbonate
PubChem CID54294383
Molecular FormulaC41H76O3
Molecular Weight617.06 g/mol
Exact Mass616.58
IUPAC Namedocosyl octadeca-9,12,15-trienyl carbonate
SMILESCCC=CCC=CCC=CCCCCCCCCOC(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H76O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44-41(42)43-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20H,3-5,7,9-11,13,15-17,19,21-40H2,1-2H3
InChIKeyRZTRMTBADBQTGM-UHFFFAOYSA-N
XLogP14.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.06
LogP ≤ 514.55
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

bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
CID 58356958
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579

Frequently Asked Questions

What is the IUPAC name of docosyl octadeca-9,12,15-trienyl carbonate?
The IUPAC name of docosyl octadeca-9,12,15-trienyl carbonate (CID 54294383) is docosyl octadeca-9,12,15-trienyl carbonate.
What is the SMILES notation for docosyl octadeca-9,12,15-trienyl carbonate?
The canonical SMILES for docosyl octadeca-9,12,15-trienyl carbonate is CCC=CCC=CCC=CCCCCCCCCOC(=O)OCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of docosyl octadeca-9,12,15-trienyl carbonate?
The InChIKey is RZTRMTBADBQTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44-41(42)43-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20H,3-5,7,9-11,13,15-17,19,21-40H2,1-2H3.
What are the key properties of docosyl octadeca-9,12,15-trienyl carbonate?
docosyl octadeca-9,12,15-trienyl carbonate has a molecular weight of 617.06 g/mol, XLogP of 14.55, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl octadeca-9,12,15-trienyl carbonate is sourced from PubChem (CID 54294383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).