4-methoxy-4-oxobutanoic acid;propa-1,2-diene

C8H12O4 — CID 174933165

IUPAC4-methoxy-4-oxobutanoic acid;propa-1,2-diene
SMILESC=C=C.COC(=O)CCC(=O)O
InChIInChI=1S/C5H8O4.C3H4/c1-9-5(8)3-2-4(6)7;1-3-2/h2-3H2,1H3,(H,6,7);1-2H2
InChIKeyMHSXQDDEBLFFDD-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.98
Rot. Bonds3

About 4-methoxy-4-oxobutanoic acid;propa-1,2-diene

4-methoxy-4-oxobutanoic acid;propa-1,2-diene (PubChem CID 174933165) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-methoxy-4-oxobutanoic acid;propa-1,2-diene.

Molecular Properties

Compound Name4-methoxy-4-oxobutanoic acid;propa-1,2-diene
PubChem CID174933165
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-methoxy-4-oxobutanoic acid;propa-1,2-diene
SMILESC=C=C.COC(=O)CCC(=O)O
InChIInChI=1S/C5H8O4.C3H4/c1-9-5(8)3-2-4(6)7;1-3-2/h2-3H2,1H3,(H,6,7);1-2H2
InChIKeyMHSXQDDEBLFFDD-UHFFFAOYSA-N
XLogP0.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid
CID 173361871
4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione
CID 70093227
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
dimethyl butanedioate;hexanoic acid
CID 174884800
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid
CID 87758902
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350
3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172894169

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-oxobutanoic acid;propa-1,2-diene?
The IUPAC name of 4-methoxy-4-oxobutanoic acid;propa-1,2-diene (CID 174933165) is 4-methoxy-4-oxobutanoic acid;propa-1,2-diene.
What is the SMILES notation for 4-methoxy-4-oxobutanoic acid;propa-1,2-diene?
The canonical SMILES for 4-methoxy-4-oxobutanoic acid;propa-1,2-diene is C=C=C.COC(=O)CCC(=O)O.
What is the InChIKey of 4-methoxy-4-oxobutanoic acid;propa-1,2-diene?
The InChIKey is MHSXQDDEBLFFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.C3H4/c1-9-5(8)3-2-4(6)7;1-3-2/h2-3H2,1H3,(H,6,7);1-2H2.
What are the key properties of 4-methoxy-4-oxobutanoic acid;propa-1,2-diene?
4-methoxy-4-oxobutanoic acid;propa-1,2-diene has a molecular weight of 172.18 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-oxobutanoic acid;propa-1,2-diene is sourced from PubChem (CID 174933165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).