acetic acid;methyl 2-methyl-4-oxopent-2-enoate

C9H14O5 — CID 174282398

IUPACacetic acid;methyl 2-methyl-4-oxopent-2-enoate
SMILESCC(=O)O.COC(=O)C(C)=CC(C)=O
InChIInChI=1S/C7H10O3.C2H4O2/c1-5(4-6(2)8)7(9)10-3;1-2(3)4/h4H,1-3H3;1H3,(H,3,4)
InChIKeyGCJQBHVMHBNNSA-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.79
Rot. Bonds2

About acetic acid;methyl 2-methyl-4-oxopent-2-enoate

acetic acid;methyl 2-methyl-4-oxopent-2-enoate (PubChem CID 174282398) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is acetic acid;methyl 2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Nameacetic acid;methyl 2-methyl-4-oxopent-2-enoate
PubChem CID174282398
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Nameacetic acid;methyl 2-methyl-4-oxopent-2-enoate
SMILESCC(=O)O.COC(=O)C(C)=CC(C)=O
InChIInChI=1S/C7H10O3.C2H4O2/c1-5(4-6(2)8)7(9)10-3;1-2(3)4/h4H,1-3H3;1H3,(H,3,4)
InChIKeyGCJQBHVMHBNNSA-UHFFFAOYSA-N
XLogP0.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-methylbut-2-enedioate
CID 12045
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
acetyl 2-methyl-4-oxopent-2-enoate
CID 175251426
methyl 4-formyl-2-methylpenta-2,4-dienoate
CID 123410073
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate
CID 177013425

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2-methyl-4-oxopent-2-enoate?
The IUPAC name of acetic acid;methyl 2-methyl-4-oxopent-2-enoate (CID 174282398) is acetic acid;methyl 2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for acetic acid;methyl 2-methyl-4-oxopent-2-enoate?
The canonical SMILES for acetic acid;methyl 2-methyl-4-oxopent-2-enoate is CC(=O)O.COC(=O)C(C)=CC(C)=O.
What is the InChIKey of acetic acid;methyl 2-methyl-4-oxopent-2-enoate?
The InChIKey is GCJQBHVMHBNNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C2H4O2/c1-5(4-6(2)8)7(9)10-3;1-2(3)4/h4H,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;methyl 2-methyl-4-oxopent-2-enoate?
acetic acid;methyl 2-methyl-4-oxopent-2-enoate has a molecular weight of 202.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 174282398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).