3-(3-methylbut-3-enoxy)-3-oxopropanoic acid

C8H12O4 — CID 89074046

IUPAC3-(3-methylbut-3-enoxy)-3-oxopropanoic acid
SMILESC=C(C)CCOC(=O)CC(=O)O
InChIInChI=1S/C8H12O4/c1-6(2)3-4-12-8(11)5-7(9)10/h1,3-5H2,2H3,(H,9,10)
InChIKeyPAXSEBZRASRLCK-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds5

About 3-(3-methylbut-3-enoxy)-3-oxopropanoic acid

3-(3-methylbut-3-enoxy)-3-oxopropanoic acid (PubChem CID 89074046) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-(3-methylbut-3-enoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-methylbut-3-enoxy)-3-oxopropanoic acid
PubChem CID89074046
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-(3-methylbut-3-enoxy)-3-oxopropanoic acid
SMILESC=C(C)CCOC(=O)CC(=O)O
InChIInChI=1S/C8H12O4/c1-6(2)3-4-12-8(11)5-7(9)10/h1,3-5H2,2H3,(H,9,10)
InChIKeyPAXSEBZRASRLCK-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylbut-3-enyl) dodecanedioate
CID 142394349
1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate
CID 155640793
3-oxo-3-(9-oxodecoxy)propanoic acid
CID 175694835
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
3-butoxy-3-oxopropanoic acid
CID 21201188
3-carbamoylbut-3-enyl 3-oxobutanoate
CID 141460171
1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate
CID 91694578
6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate
CID 91694577
1-O-(8-chlorooctyl) 4-O-(3-methylbut-3-enyl) butanedioate
CID 91694480
3-but-3-enoxy-3-oxopropanoic acid
CID 87604674
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-3-enoxy)-3-oxopropanoic acid?
The IUPAC name of 3-(3-methylbut-3-enoxy)-3-oxopropanoic acid (CID 89074046) is 3-(3-methylbut-3-enoxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-methylbut-3-enoxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-methylbut-3-enoxy)-3-oxopropanoic acid is C=C(C)CCOC(=O)CC(=O)O.
What is the InChIKey of 3-(3-methylbut-3-enoxy)-3-oxopropanoic acid?
The InChIKey is PAXSEBZRASRLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(2)3-4-12-8(11)5-7(9)10/h1,3-5H2,2H3,(H,9,10).
What are the key properties of 3-(3-methylbut-3-enoxy)-3-oxopropanoic acid?
3-(3-methylbut-3-enoxy)-3-oxopropanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-3-enoxy)-3-oxopropanoic acid is sourced from PubChem (CID 89074046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).