2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid

C13H18O7 — CID 18371064

IUPAC2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid
SMILESCC/C=C/CCOC(=O)C(C(=O)O)C(=O)CCC(=O)O
InChIInChI=1S/C13H18O7/c1-2-3-4-5-8-20-13(19)11(12(17)18)9(14)6-7-10(15)16/h3-4,11H,2,5-8H2,1H3,(H,15,16)(H,17,18)/b4-3+
InChIKeyIYANEAVPIKFGSW-ONEGZZNKSA-N
MW286.28 g/mol
LogP1.02
Rot. Bonds10

About 2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid

2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid (PubChem CID 18371064) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid.

Molecular Properties

Compound Name2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid
PubChem CID18371064
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid
SMILESCC/C=C/CCOC(=O)C(C(=O)O)C(=O)CCC(=O)O
InChIInChI=1S/C13H18O7/c1-2-3-4-5-8-20-13(19)11(12(17)18)9(14)6-7-10(15)16/h3-4,11H,2,5-8H2,1H3,(H,15,16)(H,17,18)/b4-3+
InChIKeyIYANEAVPIKFGSW-ONEGZZNKSA-N
XLogP1.02
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hex-3-enoxycarbonyl-3-oxohexanedioic acid
CID 57233367
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
CID 131853764
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
4,4-bis[(Z)-hex-3-enoxy]butanoic acid
CID 159140984
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
hept-4-enoic acid;hydrochloride
CID 143782457
[(E)-hex-3-enyl] carbonochloridate
CID 13308511
bis(hex-3-enyl) propanedioate
CID 54313444
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;ethane-1,2-diamine
CID 72946336
(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid
CID 87622637
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid?
The IUPAC name of 2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid (CID 18371064) is 2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid.
What is the SMILES notation for 2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid?
The canonical SMILES for 2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid is CC/C=C/CCOC(=O)C(C(=O)O)C(=O)CCC(=O)O.
What is the InChIKey of 2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid?
The InChIKey is IYANEAVPIKFGSW-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H18O7/c1-2-3-4-5-8-20-13(19)11(12(17)18)9(14)6-7-10(15)16/h3-4,11H,2,5-8H2,1H3,(H,15,16)(H,17,18)/b4-3+.
What are the key properties of 2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid?
2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid has a molecular weight of 286.28 g/mol, XLogP of 1.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid is sourced from PubChem (CID 18371064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).