17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid

C20H30O4 — CID 87070327

IUPAC17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid
SMILESCCC(O)C(O)CCCCCC=CC=CC=CC=CC=CC(=O)O
InChIInChI=1S/C20H30O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3-7,9,11,13,15,17-19,21-22H,2,8,10,12,14,16H2,1H3,(H,23,24)
InChIKeyMZDWBAFWHHEMTP-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.93
Rot. Bonds13

About 17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid

17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid (PubChem CID 87070327) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid.

Molecular Properties

Compound Name17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid
PubChem CID87070327
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid
SMILESCCC(O)C(O)CCCCCC=CC=CC=CC=CC=CC(=O)O
InChIInChI=1S/C20H30O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3-7,9,11,13,15,17-19,21-22H,2,8,10,12,14,16H2,1H3,(H,23,24)
InChIKeyMZDWBAFWHHEMTP-UHFFFAOYSA-N
XLogP3.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13,14-dihydroxydocosa-2,4,6-trienoic acid
CID 169110942
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
(2E,4E,6E,11R)-11,18-dihydroxyicosa-2,4,6-trienoic acid
CID 25016840
19-methylicosa-2,4-dienoic acid
CID 170315585
20-methylhenicosa-2,4-dienoic acid
CID 118268246
(2E,4E,6E,8E,10E,12Z)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 122652013
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809

Frequently Asked Questions

What is the IUPAC name of 17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid?
The IUPAC name of 17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid (CID 87070327) is 17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid.
What is the SMILES notation for 17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid?
The canonical SMILES for 17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid is CCC(O)C(O)CCCCCC=CC=CC=CC=CC=CC(=O)O.
What is the InChIKey of 17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid?
The InChIKey is MZDWBAFWHHEMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3-7,9,11,13,15,17-19,21-22H,2,8,10,12,14,16H2,1H3,(H,23,24).
What are the key properties of 17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid?
17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid has a molecular weight of 334.46 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dihydroxyicosa-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 87070327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).