(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid

C21H30O2 — CID 44602959

IUPAC(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid
SMILESC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-3,5-6,8-9,11-12,14-15,17-18H,4,7,10,13,16,19-20H2,1H3,(H,22,23)/b3-2+,6-5+,9-8+,12-11+,15-14+,18-17+
InChIKeyXIRAANDYDKTTNH-OZSJGBHKSA-N
MW314.47 g/mol
LogP6.16
Rot. Bonds13

About (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid

(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid (PubChem CID 44602959) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid.

Molecular Properties

Compound Name(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid
PubChem CID44602959
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid
SMILESC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-3,5-6,8-9,11-12,14-15,17-18H,4,7,10,13,16,19-20H2,1H3,(H,22,23)/b3-2+,6-5+,9-8+,12-11+,15-14+,18-17+
InChIKeyXIRAANDYDKTTNH-OZSJGBHKSA-N
XLogP6.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid with MolForge

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Related Compounds

(4Z,7Z,10Z)-dodeca-4,7,10-trienoic acid
CID 88900992
tetracosa-4,8,12,15,19,22-hexaenoic acid
CID 164519601
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(4E,7E,10E,13E,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 57417355
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 132895583
(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 13034934
(4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122651975
octacosa-20,23,26-trienoic acid
CID 169277364

Frequently Asked Questions

What is the IUPAC name of (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid?
The IUPAC name of (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid (CID 44602959) is (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid.
What is the SMILES notation for (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid?
The canonical SMILES for (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid is C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O.
What is the InChIKey of (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid?
The InChIKey is XIRAANDYDKTTNH-OZSJGBHKSA-N. The full InChI is InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-3,5-6,8-9,11-12,14-15,17-18H,4,7,10,13,16,19-20H2,1H3,(H,22,23)/b3-2+,6-5+,9-8+,12-11+,15-14+,18-17+.
What are the key properties of (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid?
(4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid has a molecular weight of 314.47 g/mol, XLogP of 6.16, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,10E,13E,16E,19E)-henicosa-4,7,10,13,16,19-hexaenoic acid is sourced from PubChem (CID 44602959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).