octadeca-9,12-dienyl octadecyl carbonate

C37H70O3 — CID 54353662

IUPACoctadeca-9,12-dienyl octadecyl carbonate
SMILESCCCCCC=CCC=CCCCCCCCCOC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-36H2,1-2H3
InChIKeyUHOQDCCXOYVHHE-UHFFFAOYSA-N
MW562.96 g/mol
LogP13.21
Rot. Bonds32

About octadeca-9,12-dienyl octadecyl carbonate

octadeca-9,12-dienyl octadecyl carbonate (PubChem CID 54353662) has the molecular formula C37H70O3 and a molecular weight of 562.96 g/mol. Its IUPAC name is octadeca-9,12-dienyl octadecyl carbonate.

Molecular Properties

Compound Nameoctadeca-9,12-dienyl octadecyl carbonate
PubChem CID54353662
Molecular FormulaC37H70O3
Molecular Weight562.96 g/mol
Exact Mass562.53
IUPAC Nameoctadeca-9,12-dienyl octadecyl carbonate
SMILESCCCCCC=CCC=CCCCCCCCCOC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-36H2,1-2H3
InChIKeyUHOQDCCXOYVHHE-UHFFFAOYSA-N
XLogP13.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.96
LogP ≤ 513.21
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

decyl octadeca-9,12-dienyl carbonate
CID 54461571
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
2-methylpropyl [(9Z,12E)-octadeca-9,12-dienyl] carbonate
CID 58356958
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tetradecyl octadeca-9,12-dienoate
CID 54019508
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
tricosyl octadeca-9,12-dienoate
CID 162927514

Frequently Asked Questions

What is the IUPAC name of octadeca-9,12-dienyl octadecyl carbonate?
The IUPAC name of octadeca-9,12-dienyl octadecyl carbonate (CID 54353662) is octadeca-9,12-dienyl octadecyl carbonate.
What is the SMILES notation for octadeca-9,12-dienyl octadecyl carbonate?
The canonical SMILES for octadeca-9,12-dienyl octadecyl carbonate is CCCCCC=CCC=CCCCCCCCCOC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadeca-9,12-dienyl octadecyl carbonate?
The InChIKey is UHOQDCCXOYVHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37(38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-36H2,1-2H3.
What are the key properties of octadeca-9,12-dienyl octadecyl carbonate?
octadeca-9,12-dienyl octadecyl carbonate has a molecular weight of 562.96 g/mol, XLogP of 13.21, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-9,12-dienyl octadecyl carbonate is sourced from PubChem (CID 54353662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).