carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate

C24H42O4 — CID 162010692

IUPACcarbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCCC.O=C=O
InChIInChI=1S/C23H42O2.CO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-23(24)21-6-4-2;2-1-3/h9-10,12-13H,3-8,11,14-22H2,1-2H3;/b10-9-,13-12-;
InChIKeyYTKWBXLLOIDSOY-SCNCTLMVSA-N
MW394.60 g/mol
LogP6.95
Rot. Bonds18

About carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate

carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate (PubChem CID 162010692) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate.

Molecular Properties

Compound Namecarbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate
PubChem CID162010692
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namecarbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCCC.O=C=O
InChIInChI=1S/C23H42O2.CO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-23(24)21-6-4-2;2-1-3/h9-10,12-13H,3-8,11,14-22H2,1-2H3;/b10-9-,13-12-;
InChIKeyYTKWBXLLOIDSOY-SCNCTLMVSA-N
XLogP6.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate?
The IUPAC name of carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate (CID 162010692) is carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate.
What is the SMILES notation for carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate?
The canonical SMILES for carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCCC.O=C=O.
What is the InChIKey of carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate?
The InChIKey is YTKWBXLLOIDSOY-SCNCTLMVSA-N. The full InChI is InChI=1S/C23H42O2.CO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-23(24)21-6-4-2;2-1-3/h9-10,12-13H,3-8,11,14-22H2,1-2H3;/b10-9-,13-12-;.
What are the key properties of carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate?
carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate has a molecular weight of 394.60 g/mol, XLogP of 6.95, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;[(9Z,12Z)-octadeca-9,12-dienyl] pentanoate is sourced from PubChem (CID 162010692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).