2-hex-3-enoxycarbonyl-3-oxohexanedioic acid

C13H18O7 — CID 57233367

IUPAC2-hex-3-enoxycarbonyl-3-oxohexanedioic acid
SMILESCCC=CCCOC(=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)
InChIKeyIYANEAVPIKFGSW-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.02
Rot. Bonds10

About 2-hex-3-enoxycarbonyl-3-oxohexanedioic acid

2-hex-3-enoxycarbonyl-3-oxohexanedioic acid (PubChem CID 57233367) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-hex-3-enoxycarbonyl-3-oxohexanedioic acid.

Molecular Properties

Compound Name2-hex-3-enoxycarbonyl-3-oxohexanedioic acid
PubChem CID57233367
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-hex-3-enoxycarbonyl-3-oxohexanedioic acid
SMILESCCC=CCCOC(=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)
InChIKeyIYANEAVPIKFGSW-UHFFFAOYSA-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

(E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid
CID 134897644
dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate
CID 135084199
diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate
CID 11108854
5-Butoxycarbonylnon-6-enoic acid
CID 54386391
4-O-(3,7-dimethyloct-6-enyl) 1-O,1-O-bis(hex-3-enyl) 2-oxobutane-1,1,4-tricarboxylate
CID 54545035
(6Z,9Z,12Z,15Z,18Z,21Z)-2-ethoxycarbonyltetracosa-6,9,12,15,18,21-hexaenoic acid
CID 87450099
6-(4-Methylpent-3-enoxy)-3-oxohexanoic acid
CID 88820758
methyl (E,2R,3R,5R,9S)-3,9-dihydroxy-2,5,10-trimethylundec-6-enoate
CID 88936207
methyl (E,2R,3R,5R)-3-hydroxy-2,5,10-trimethyl-9-oxoundec-6-enoate
CID 88936209
methyl (E,2R,3R,5R,9R)-3,9-dihydroxy-2,5,10-trimethylundec-6-enoate
CID 88936229
(E,2R,3R,5R,9R)-3,9-dihydroxy-2,5,10-trimethylundec-6-enoic acid
CID 88936230
(E,2R,3R,5R,9S)-3,9-dihydroxy-2,5,10-trimethylundec-6-enoic acid
CID 88936290

Frequently Asked Questions

What is the IUPAC name of 2-hex-3-enoxycarbonyl-3-oxohexanedioic acid?
The IUPAC name of 2-hex-3-enoxycarbonyl-3-oxohexanedioic acid (CID 57233367) is 2-hex-3-enoxycarbonyl-3-oxohexanedioic acid.
What is the SMILES notation for 2-hex-3-enoxycarbonyl-3-oxohexanedioic acid?
The canonical SMILES for 2-hex-3-enoxycarbonyl-3-oxohexanedioic acid is CCC=CCCOC(=O)C(C(=O)O)C(=O)CCC(=O)O.
What is the InChIKey of 2-hex-3-enoxycarbonyl-3-oxohexanedioic acid?
The InChIKey is IYANEAVPIKFGSW-UHFFFAOYSA-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).
What are the key properties of 2-hex-3-enoxycarbonyl-3-oxohexanedioic acid?
2-hex-3-enoxycarbonyl-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-hex-3-enoxycarbonyl-3-oxohexanedioic acid is sourced from PubChem (CID 57233367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).