2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid

C18H28O4 — CID 138168132

IUPAC2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(=O)O
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)22-16-17(19)20/h3-4,6-7,9-10H,2,5,8,11-16H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
InChIKeyHGJBYABHOSYGGG-PDBXOOCHSA-N
MW308.42 g/mol
LogP4.42
Rot. Bonds13

About 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid

2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid (PubChem CID 138168132) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid
PubChem CID138168132
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(=O)O
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)22-16-17(19)20/h3-4,6-7,9-10H,2,5,8,11-16H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
InChIKeyHGJBYABHOSYGGG-PDBXOOCHSA-N
XLogP4.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
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

Polyoxyethylene dioleate
CID 5378708
Glycol oleate
CID 5364420
2-hydroxyethyl (E)-octadec-9-enoate
CID 6537733
Prodhyphore B
CID 78255
Diethylene glycol monooleate
CID 6436062
2-methoxy-6Z-hexadecenoic acid
CID 5282314
PEG-3 dioleate
CID 119026217
Ethylene glycol monomethyl ether oleate
CID 5385377
2-(2-(2-Hydroxyethoxy)ethoxy)ethyl oleate
CID 6436364
2-(2-(2-(2-Hydroxyethoxy)ethoxy)ethoxy)ethyl oleate
CID 6437724
Sodium 2-(1-carboxylatoethoxy)-1-methyl-2-oxoethyl oleate
CID 23684574
Oleic acid, ester with lactic acid, monoester with glycerol
CID 6435858

Frequently Asked Questions

What is the IUPAC name of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid?
The IUPAC name of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid (CID 138168132) is 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid.
What is the SMILES notation for 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid?
The canonical SMILES for 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(=O)O.
What is the InChIKey of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid?
The InChIKey is HGJBYABHOSYGGG-PDBXOOCHSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)22-16-17(19)20/h3-4,6-7,9-10H,2,5,8,11-16H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-.
What are the key properties of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid?
2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid has a molecular weight of 308.42 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyacetic acid is sourced from PubChem (CID 138168132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).