decyl octadeca-9,12-dienyl carbonate

C29H54O3 — CID 54461571

IUPACdecyl octadeca-9,12-dienyl carbonate
SMILESCCCCCC=CCC=CCCCCCCCCOC(=O)OCCCCCCCCCC
InChIInChI=1S/C29H54O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-32-29(30)31-27-25-23-21-12-10-8-6-4-2/h11,13,15-16H,3-10,12,14,17-28H2,1-2H3
InChIKeyXBYVMUYWBBKHNS-UHFFFAOYSA-N
MW450.75 g/mol
LogP10.09
Rot. Bonds24

About decyl octadeca-9,12-dienyl carbonate

decyl octadeca-9,12-dienyl carbonate (PubChem CID 54461571) has the molecular formula C29H54O3 and a molecular weight of 450.75 g/mol. Its IUPAC name is decyl octadeca-9,12-dienyl carbonate.

Molecular Properties

Compound Namedecyl octadeca-9,12-dienyl carbonate
PubChem CID54461571
Molecular FormulaC29H54O3
Molecular Weight450.75 g/mol
Exact Mass450.41
IUPAC Namedecyl octadeca-9,12-dienyl carbonate
SMILESCCCCCC=CCC=CCCCCCCCCOC(=O)OCCCCCCCCCC
InChIInChI=1S/C29H54O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-32-29(30)31-27-25-23-21-12-10-8-6-4-2/h11,13,15-16H,3-10,12,14,17-28H2,1-2H3
InChIKeyXBYVMUYWBBKHNS-UHFFFAOYSA-N
XLogP10.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 510.09
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

octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
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
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508

Frequently Asked Questions

What is the IUPAC name of decyl octadeca-9,12-dienyl carbonate?
The IUPAC name of decyl octadeca-9,12-dienyl carbonate (CID 54461571) is decyl octadeca-9,12-dienyl carbonate.
What is the SMILES notation for decyl octadeca-9,12-dienyl carbonate?
The canonical SMILES for decyl octadeca-9,12-dienyl carbonate is CCCCCC=CCC=CCCCCCCCCOC(=O)OCCCCCCCCCC.
What is the InChIKey of decyl octadeca-9,12-dienyl carbonate?
The InChIKey is XBYVMUYWBBKHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-32-29(30)31-27-25-23-21-12-10-8-6-4-2/h11,13,15-16H,3-10,12,14,17-28H2,1-2H3.
What are the key properties of decyl octadeca-9,12-dienyl carbonate?
decyl octadeca-9,12-dienyl carbonate has a molecular weight of 450.75 g/mol, XLogP of 10.09, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl octadeca-9,12-dienyl carbonate is sourced from PubChem (CID 54461571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).