(2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid

C11H16O3 — CID 57379198

IUPAC(2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid
SMILESC=C/C=C/C(O)C/C(=C\CC)C(=O)O
InChIInChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,5-7,10,12H,1,4,8H2,2H3,(H,13,14)/b7-5+,9-6+
InChIKeySSSYMZDZKBTBDM-PDTNFJSOSA-N
MW196.25 g/mol
LogP1.90
Rot. Bonds6

About (2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid

(2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid (PubChem CID 57379198) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid.

Molecular Properties

Compound Name(2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid
PubChem CID57379198
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid
SMILESC=C/C=C/C(O)C/C(=C\CC)C(=O)O
InChIInChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,5-7,10,12H,1,4,8H2,2H3,(H,13,14)/b7-5+,9-6+
InChIKeySSSYMZDZKBTBDM-PDTNFJSOSA-N
XLogP1.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-Hydroxyeicosapentaenoic acid
CID 10041593
15-Hepe
CID 16061131
15S-Hepe
CID 5283192
11R-Hepe
CID 5283188
(5E,7Z,10Z,13Z,16Z,19Z)-4-Hydroxydocosa-5,7,10,13,16,19-Hexaenoic Acid
CID 14429109
(+/-)-9-hydroxy-5Z,7E,11Z,14Z,17Z-eicosapentaenoic acid
CID 16061129
18-Hepe
CID 16061132
12-Hydroxyeicosapentaenoic acid, (12R)-
CID 5283190
Resolvin D3
CID 71665428
(2E,4E,6R)-6-hydroxydeca-2,4-dienoic acid
CID 122180164
Tricladic acid B
CID 122178993
(+/-)-11-hydroxy-5Z,8Z,12E,14Z,17Z-eicosapentaenoic acid
CID 16061130

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid?
The IUPAC name of (2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid (CID 57379198) is (2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid.
What is the SMILES notation for (2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid?
The canonical SMILES for (2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid is C=C/C=C/C(O)C/C(=C\CC)C(=O)O.
What is the InChIKey of (2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid?
The InChIKey is SSSYMZDZKBTBDM-PDTNFJSOSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,5-7,10,12H,1,4,8H2,2H3,(H,13,14)/b7-5+,9-6+.
What are the key properties of (2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid?
(2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-4-hydroxy-2-propylideneocta-5,7-dienoic acid is sourced from PubChem (CID 57379198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).