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

C20H32O4 — CID 138309356

IUPAC2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC)C(=O)O
InChIInChI=1S/C20H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)24-18(4-2)20(22)23/h5-6,8-9,11-12,18H,3-4,7,10,13-17H2,1-2H3,(H,22,23)/b6-5-,9-8-,12-11-
InChIKeyYWGUVFXKDBTXSY-AGRJPVHOSA-N
MW336.47 g/mol
LogP5.20
Rot. Bonds14

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

2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid (PubChem CID 138309356) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid.

Molecular Properties

Compound Name2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid
PubChem CID138309356
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC)C(=O)O
InChIInChI=1S/C20H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)24-18(4-2)20(22)23/h5-6,8-9,11-12,18H,3-4,7,10,13-17H2,1-2H3,(H,22,23)/b6-5-,9-8-,12-11-
InChIKeyYWGUVFXKDBTXSY-AGRJPVHOSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid?
The IUPAC name of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid (CID 138309356) is 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid.
What is the SMILES notation for 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid?
The canonical SMILES for 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CC)C(=O)O.
What is the InChIKey of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid?
The InChIKey is YWGUVFXKDBTXSY-AGRJPVHOSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)24-18(4-2)20(22)23/h5-6,8-9,11-12,18H,3-4,7,10,13-17H2,1-2H3,(H,22,23)/b6-5-,9-8-,12-11-.
What are the key properties of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid?
2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxybutanoic acid has a molecular weight of 336.47 g/mol, XLogP of 5.20, 14 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]oxybutanoic acid is sourced from PubChem (CID 138309356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).