2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid

C22H36O4 — CID 173046309

IUPAC2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC=C(C)C(=O)O
InChIInChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)26-19-20(2)22(24)25/h7-8,10-11,19H,3-6,9,12-18H2,1-2H3,(H,24,25)/b8-7+,11-10+,20-19?
InChIKeyAZEDYHSWHVBWIX-KWHNEWEVSA-N
MW364.53 g/mol
LogP6.33
Rot. Bonds16

About 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid

2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid (PubChem CID 173046309) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid
PubChem CID173046309
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC=C(C)C(=O)O
InChIInChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)26-19-20(2)22(24)25/h7-8,10-11,19H,3-6,9,12-18H2,1-2H3,(H,24,25)/b8-7+,11-10+,20-19?
InChIKeyAZEDYHSWHVBWIX-KWHNEWEVSA-N
XLogP6.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid with MolForge

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Related Compounds

magnesium;hydride;2-methyl-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyprop-2-enoic acid
CID 173046372
magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid
CID 173046305
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
ethenyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87157382
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
[(E)-2-ethylhex-1-enyl] (Z)-octadec-9-enoate
CID 102127431
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid?
The IUPAC name of 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid (CID 173046309) is 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid?
The canonical SMILES for 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid?
The InChIKey is AZEDYHSWHVBWIX-KWHNEWEVSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)26-19-20(2)22(24)25/h7-8,10-11,19H,3-6,9,12-18H2,1-2H3,(H,24,25)/b8-7+,11-10+,20-19?.
What are the key properties of 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid?
2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid has a molecular weight of 364.53 g/mol, XLogP of 6.33, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(9E,12E)-octadeca-9,12-dienoyl]oxyprop-2-enoic acid is sourced from PubChem (CID 173046309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).