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

C19H30O4 — CID 138252984

IUPAC2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(C)C(=O)O
InChIInChI=1S/C19H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)23-17(2)19(21)22/h4-5,7-8,10-11,17H,3,6,9,12-16H2,1-2H3,(H,21,22)/b5-4-,8-7-,11-10-
InChIKeyRJZQJHXRIBIVLA-YSTUJMKBSA-N
MW322.45 g/mol
LogP4.81
Rot. Bonds13

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

2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid (PubChem CID 138252984) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid
PubChem CID138252984
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(C)C(=O)O
InChIInChI=1S/C19H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)23-17(2)19(21)22/h4-5,7-8,10-11,17H,3,6,9,12-16H2,1-2H3,(H,21,22)/b5-4-,8-7-,11-10-
InChIKeyRJZQJHXRIBIVLA-YSTUJMKBSA-N
XLogP4.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.81
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]oxypropanoic acid?
The IUPAC name of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid (CID 138252984) is 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid.
What is the SMILES notation for 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid?
The canonical SMILES for 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(C)C(=O)O.
What is the InChIKey of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid?
The InChIKey is RJZQJHXRIBIVLA-YSTUJMKBSA-N. The full InChI is InChI=1S/C19H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)23-17(2)19(21)22/h4-5,7-8,10-11,17H,3,6,9,12-16H2,1-2H3,(H,21,22)/b5-4-,8-7-,11-10-.
What are the key properties of 2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid?
2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropanoic acid has a molecular weight of 322.45 g/mol, XLogP of 4.81, 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]oxypropanoic acid is sourced from PubChem (CID 138252984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).