methyl 4-methyl-3-oxohex-5-enoate

C8H12O3 — CID 15467076

IUPACmethyl 4-methyl-3-oxohex-5-enoate
SMILESC=CC(C)C(=O)CC(=O)OC
InChIInChI=1S/C8H12O3/c1-4-6(2)7(9)5-8(10)11-3/h4,6H,1,5H2,2-3H3
InChIKeyWXWOWPNGFFTDTF-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.94
Rot. Bonds4

About methyl 4-methyl-3-oxohex-5-enoate

methyl 4-methyl-3-oxohex-5-enoate (PubChem CID 15467076) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 4-methyl-3-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-oxohex-5-enoate
PubChem CID15467076
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 4-methyl-3-oxohex-5-enoate
SMILESC=CC(C)C(=O)CC(=O)OC
InChIInChI=1S/C8H12O3/c1-4-6(2)7(9)5-8(10)11-3/h4,6H,1,5H2,2-3H3
InChIKeyWXWOWPNGFFTDTF-UHFFFAOYSA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.94
H-Bond Donors ≤ 50
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

Ethyl 2-allylacetoacetate
CID 95448
Methyl 3-oxo-6-heptenoate
CID 366065
4-Pentenoic acid, 2-acetyl-, methyl ester
CID 107187
Diethyl 2-(3-butenyl)malonate
CID 594682
Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
2-Propanoylpent-4-enoic acid
CID 174827
Propanedioic acid, (2-methyl-2-propenyl)-, dimethyl ester
CID 565665
Ethyl 2-acetyl-3-methylpent-4-enoate
CID 13863387
Dimethyl 2-(but-3-en-1-yl)malonate
CID 10899360
Cyclopropanecarboxylic acid, 1-acetyl-2-ethenyl-, methyl ester
CID 10964908
Methyl 2-methyl-3-oxohept-6-enoate
CID 11147973
5-Hexenoic acid, 3-oxo-, methyl ester
CID 11378549

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-oxohex-5-enoate?
The IUPAC name of methyl 4-methyl-3-oxohex-5-enoate (CID 15467076) is methyl 4-methyl-3-oxohex-5-enoate.
What is the SMILES notation for methyl 4-methyl-3-oxohex-5-enoate?
The canonical SMILES for methyl 4-methyl-3-oxohex-5-enoate is C=CC(C)C(=O)CC(=O)OC.
What is the InChIKey of methyl 4-methyl-3-oxohex-5-enoate?
The InChIKey is WXWOWPNGFFTDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-6(2)7(9)5-8(10)11-3/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl 4-methyl-3-oxohex-5-enoate?
methyl 4-methyl-3-oxohex-5-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-oxohex-5-enoate is sourced from PubChem (CID 15467076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).