methyl (E)-5-acetyloxy-4-oxohex-2-enoate

C9H12O5 — CID 5363724

IUPACmethyl (E)-5-acetyloxy-4-oxohex-2-enoate
SMILESCOC(=O)/C=C/C(=O)C(C)OC(C)=O
InChIInChI=1S/C9H12O5/c1-6(14-7(2)10)8(11)4-5-9(12)13-3/h4-6H,1-3H3/b5-4+
InChIKeyIJNTWYDINNXFSD-SNAWJCMRSA-N
MW200.19 g/mol
LogP0.24
Rot. Bonds4

About methyl (E)-5-acetyloxy-4-oxohex-2-enoate

methyl (E)-5-acetyloxy-4-oxohex-2-enoate (PubChem CID 5363724) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl (E)-5-acetyloxy-4-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-acetyloxy-4-oxohex-2-enoate
PubChem CID5363724
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl (E)-5-acetyloxy-4-oxohex-2-enoate
SMILESCOC(=O)/C=C/C(=O)C(C)OC(C)=O
InChIInChI=1S/C9H12O5/c1-6(14-7(2)10)8(11)4-5-9(12)13-3/h4-6H,1-3H3/b5-4+
InChIKeyIJNTWYDINNXFSD-SNAWJCMRSA-N
XLogP0.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-4-oxopent-2-enedioate
CID 71484200
Ufcywvgymrdumx-pkvxpvjzsa-
CID 11601572
diethyl (E,E)-4-oxohepta-2,5-diene-1,7-dioate
CID 10922203
[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173441
[(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173449
[(2S)-5-oxo-2H-pyran-2-yl]methyl butanoate
CID 145962393
[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate
CID 44566756
Dimethyl 4-oxopent-2-enedioate
CID 11030285
propan-2-yl (E)-4-oxopent-2-enoate
CID 131248599
4-Oxo-2-hexenoic acid, ethyl ester
CID 5371543
2-methyl-6-acetoxy-3-oxo-3,6-dihydro-2H-pyran
CID 13031642
(4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione
CID 11789806

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-acetyloxy-4-oxohex-2-enoate?
The IUPAC name of methyl (E)-5-acetyloxy-4-oxohex-2-enoate (CID 5363724) is methyl (E)-5-acetyloxy-4-oxohex-2-enoate.
What is the SMILES notation for methyl (E)-5-acetyloxy-4-oxohex-2-enoate?
The canonical SMILES for methyl (E)-5-acetyloxy-4-oxohex-2-enoate is COC(=O)/C=C/C(=O)C(C)OC(C)=O.
What is the InChIKey of methyl (E)-5-acetyloxy-4-oxohex-2-enoate?
The InChIKey is IJNTWYDINNXFSD-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12O5/c1-6(14-7(2)10)8(11)4-5-9(12)13-3/h4-6H,1-3H3/b5-4+.
What are the key properties of methyl (E)-5-acetyloxy-4-oxohex-2-enoate?
methyl (E)-5-acetyloxy-4-oxohex-2-enoate has a molecular weight of 200.19 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-acetyloxy-4-oxohex-2-enoate is sourced from PubChem (CID 5363724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).