5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid

C13H18O4 — CID 142538688

IUPAC5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid
SMILESC=C/C=C(\C=C)COC(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H18O4/c1-4-6-11(5-2)9-17-13(16)8-10(3)7-12(14)15/h4-6,10H,1-2,7-9H2,3H3,(H,14,15)/b11-6+
InChIKeySSBBZLOCOLNPNZ-IZZDOVSWSA-N
MW238.28 g/mol
LogP2.33
Rot. Bonds8

About 5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid

5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid (PubChem CID 142538688) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid
PubChem CID142538688
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid
SMILESC=C/C=C(\C=C)COC(=O)CC(C)CC(=O)O
InChIInChI=1S/C13H18O4/c1-4-6-11(5-2)9-17-13(16)8-10(3)7-12(14)15/h4-6,10H,1-2,7-9H2,3H3,(H,14,15)/b11-6+
InChIKeySSBBZLOCOLNPNZ-IZZDOVSWSA-N
XLogP2.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
CID 164591650
[(2E)-2-ethenylpenta-2,4-dienyl] propan-2-yl carbonate
CID 177245835
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
ethane;5-O-[(2E)-2-ethenylpenta-2,4-dienyl] 1-O-methyl pentanedioate;propan-2-yl carbamate
CID 144950441
[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
CID 144668976
[(2E)-2-ethenylpenta-2,4-dienyl] N-(propan-2-ylsulfamoyl)carbamate
CID 176960455
1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate
CID 143213528
(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
CID 145439672
tert-butyl 4-[[(2E)-2-ethenylpenta-2,4-dienoxy]carbonylamino]-2-methyl-4-sulfanylbutanoate
CID 164563423
(4Z)-2-amino-4-ethenylhepta-4,6-dienal;ethane
CID 142945417
strontium;hydride;3-methylpentanedioic acid
CID 173490798
[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 143016192

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid (CID 142538688) is 5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid is C=C/C=C(\C=C)COC(=O)CC(C)CC(=O)O.
What is the InChIKey of 5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid?
The InChIKey is SSBBZLOCOLNPNZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-6-11(5-2)9-17-13(16)8-10(3)7-12(14)15/h4-6,10H,1-2,7-9H2,3H3,(H,14,15)/b11-6+.
What are the key properties of 5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid?
5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 142538688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).