3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid

C12H16O8 — CID 175499750

IUPAC3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)/C=C/C(=O)OC(C)CC(=O)O
InChIInChI=1S/C12H16O8/c1-7(5-9(13)14)19-11(17)3-4-12(18)20-8(2)6-10(15)16/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)(H,15,16)/b4-3+
InChIKeyIBZZAERLEDQSGZ-ONEGZZNKSA-N
MW288.25 g/mol
LogP0.36
Rot. Bonds8

About 3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid

3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid (PubChem CID 175499750) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is 3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid.

Molecular Properties

Compound Name3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
PubChem CID175499750
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
SMILESCC(CC(=O)O)OC(=O)/C=C/C(=O)OC(C)CC(=O)O
InChIInChI=1S/C12H16O8/c1-7(5-9(13)14)19-11(17)3-4-12(18)20-8(2)6-10(15)16/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)(H,15,16)/b4-3+
InChIKeyIBZZAERLEDQSGZ-ONEGZZNKSA-N
XLogP0.36
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-4-cyclooctyloxy-4-oxobut-2-enoyl]oxybutanoic acid
CID 162734039
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
3-carbonofluoridoyloxybutanoic acid
CID 130374957
[(2S)-3-carboxy-2-[(E)-4-[(2S)-1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-4-oxobut-2-enoyl]oxypropyl]-trimethylazanium
CID 53252491
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
(3S)-3-methoxybutanoic acid
CID 51374275
3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
CID 87100792
4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate
CID 174154485
3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
CID 162966138
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid?
The IUPAC name of 3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid (CID 175499750) is 3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid.
What is the SMILES notation for 3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid?
The canonical SMILES for 3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid is CC(CC(=O)O)OC(=O)/C=C/C(=O)OC(C)CC(=O)O.
What is the InChIKey of 3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid?
The InChIKey is IBZZAERLEDQSGZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16O8/c1-7(5-9(13)14)19-11(17)3-4-12(18)20-8(2)6-10(15)16/h3-4,7-8H,5-6H2,1-2H3,(H,13,14)(H,15,16)/b4-3+.
What are the key properties of 3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid?
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid is sourced from PubChem (CID 175499750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).