docosa-2,4,7,9,13,16,19-heptaenoic acid

C22H30O2 — CID 173077864

IUPACdocosa-2,4,7,9,13,16,19-heptaenoic acid
SMILESCCC=CCC=CCC=CCCC=CC=CCC=CC=CC(=O)O
InChIInChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,13-16,18-21H,2,5,8,11-12,17H2,1H3,(H,23,24)
InChIKeyWNTISUQVDABGJP-UHFFFAOYSA-N
MW326.48 g/mol
LogP6.32
Rot. Bonds13

About docosa-2,4,7,9,13,16,19-heptaenoic acid

docosa-2,4,7,9,13,16,19-heptaenoic acid (PubChem CID 173077864) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is docosa-2,4,7,9,13,16,19-heptaenoic acid.

Molecular Properties

Compound Namedocosa-2,4,7,9,13,16,19-heptaenoic acid
PubChem CID173077864
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Namedocosa-2,4,7,9,13,16,19-heptaenoic acid
SMILESCCC=CCC=CCC=CCCC=CC=CCC=CC=CC(=O)O
InChIInChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,13-16,18-21H,2,5,8,11-12,17H2,1H3,(H,23,24)
InChIKeyWNTISUQVDABGJP-UHFFFAOYSA-N
XLogP6.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(10Z,13Z,16Z,19Z)-docosa-2,4,6,10,13,16,19-heptaenoic acid
CID 87987509
deca-2,4,7-trienoic acid
CID 54400863
hexadeca-2,4,13-trienoic acid
CID 173094615
docosa-4,8,10,13,16,19-hexaenoic acid
CID 91377842
docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
CID 87118761
ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
CID 25010677
(2E,4E,8E)-tetradeca-2,4,8-trienoic acid
CID 88513296
docosa-4,6,8,10,13,16,19-heptaenoic acid
CID 72820613
(10Z,13E,16Z,19Z)-docosa-2,10,13,16,19-pentaenoic acid
CID 122652097
icosa-2,4,8-trienoic acid
CID 78383952
(2E,4E,8Z)-deca-2,4,8-trienoic acid
CID 87961054
13-oxodocosa-4,7,10,14,16,19-hexaenoic acid
CID 75091874

Frequently Asked Questions

What is the IUPAC name of docosa-2,4,7,9,13,16,19-heptaenoic acid?
The IUPAC name of docosa-2,4,7,9,13,16,19-heptaenoic acid (CID 173077864) is docosa-2,4,7,9,13,16,19-heptaenoic acid.
What is the SMILES notation for docosa-2,4,7,9,13,16,19-heptaenoic acid?
The canonical SMILES for docosa-2,4,7,9,13,16,19-heptaenoic acid is CCC=CCC=CCC=CCCC=CC=CCC=CC=CC(=O)O.
What is the InChIKey of docosa-2,4,7,9,13,16,19-heptaenoic acid?
The InChIKey is WNTISUQVDABGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,13-16,18-21H,2,5,8,11-12,17H2,1H3,(H,23,24).
What are the key properties of docosa-2,4,7,9,13,16,19-heptaenoic acid?
docosa-2,4,7,9,13,16,19-heptaenoic acid has a molecular weight of 326.48 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for docosa-2,4,7,9,13,16,19-heptaenoic acid is sourced from PubChem (CID 173077864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).