methyl (Z)-4-(2-oxopropoxy)but-2-enoate

C8H12O4 — CID 10442145

IUPACmethyl (Z)-4-(2-oxopropoxy)but-2-enoate
SMILESCOC(=O)/C=C\COCC(C)=O
InChIInChI=1S/C8H12O4/c1-7(9)6-12-5-3-4-8(10)11-2/h3-4H,5-6H2,1-2H3/b4-3-
InChIKeyCFXYSYMXUKPCBJ-ARJAWSKDSA-N
MW172.18 g/mol
LogP0.32
Rot. Bonds5

About methyl (Z)-4-(2-oxopropoxy)but-2-enoate

methyl (Z)-4-(2-oxopropoxy)but-2-enoate (PubChem CID 10442145) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (Z)-4-(2-oxopropoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(2-oxopropoxy)but-2-enoate
PubChem CID10442145
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (Z)-4-(2-oxopropoxy)but-2-enoate
SMILESCOC(=O)/C=C\COCC(C)=O
InChIInChI=1S/C8H12O4/c1-7(9)6-12-5-3-4-8(10)11-2/h3-4H,5-6H2,1-2H3/b4-3-
InChIKeyCFXYSYMXUKPCBJ-ARJAWSKDSA-N
XLogP0.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-oxohept-2-enoate
CID 71404113
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl 10-(2-methylbut-2-enoxy)deca-2,8-dien-4,6-diynoate
CID 162896969
1-hex-2-enoxypropan-2-one
CID 90766135
CID 142476100
CID 142476100
methyl 8-oxonon-2-enoate
CID 587965
2-(5-methoxy-5-oxopent-3-enoxy)acetic acid
CID 139579001
methyl 4-acetylsulfanylbut-2-enoate
CID 139621511
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
CID 160615105
CID 160615105
dimethyl (2E,6E)-3-methylocta-2,6-dienedioate
CID 15749232
methyl (E)-5-methoxypent-2-enoate
CID 11116178

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(2-oxopropoxy)but-2-enoate?
The IUPAC name of methyl (Z)-4-(2-oxopropoxy)but-2-enoate (CID 10442145) is methyl (Z)-4-(2-oxopropoxy)but-2-enoate.
What is the SMILES notation for methyl (Z)-4-(2-oxopropoxy)but-2-enoate?
The canonical SMILES for methyl (Z)-4-(2-oxopropoxy)but-2-enoate is COC(=O)/C=C\COCC(C)=O.
What is the InChIKey of methyl (Z)-4-(2-oxopropoxy)but-2-enoate?
The InChIKey is CFXYSYMXUKPCBJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(9)6-12-5-3-4-8(10)11-2/h3-4H,5-6H2,1-2H3/b4-3-.
What are the key properties of methyl (Z)-4-(2-oxopropoxy)but-2-enoate?
methyl (Z)-4-(2-oxopropoxy)but-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(2-oxopropoxy)but-2-enoate is sourced from PubChem (CID 10442145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).