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

C8H10O3 — CID 146586593

IUPACmethyl 3-methylidene-4-oxohex-5-enoate
SMILESC=CC(=O)C(=C)CC(=O)OC
InChIInChI=1S/C8H10O3/c1-4-7(9)6(2)5-8(10)11-3/h4H,1-2,5H2,3H3
InChIKeyCDYWMKBRTUADPS-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.86
Rot. Bonds4

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

methyl 3-methylidene-4-oxohex-5-enoate (PubChem CID 146586593) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 3-methylidene-4-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl 3-methylidene-4-oxohex-5-enoate
PubChem CID146586593
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 3-methylidene-4-oxohex-5-enoate
SMILESC=CC(=O)C(=C)CC(=O)OC
InChIInChI=1S/C8H10O3/c1-4-7(9)6(2)5-8(10)11-3/h4H,1-2,5H2,3H3
InChIKeyCDYWMKBRTUADPS-UHFFFAOYSA-N
XLogP0.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylidene-4-oxohex-5-enoate?
The IUPAC name of methyl 3-methylidene-4-oxohex-5-enoate (CID 146586593) is methyl 3-methylidene-4-oxohex-5-enoate.
What is the SMILES notation for methyl 3-methylidene-4-oxohex-5-enoate?
The canonical SMILES for methyl 3-methylidene-4-oxohex-5-enoate is C=CC(=O)C(=C)CC(=O)OC.
What is the InChIKey of methyl 3-methylidene-4-oxohex-5-enoate?
The InChIKey is CDYWMKBRTUADPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-7(9)6(2)5-8(10)11-3/h4H,1-2,5H2,3H3.
What are the key properties of methyl 3-methylidene-4-oxohex-5-enoate?
methyl 3-methylidene-4-oxohex-5-enoate has a molecular weight of 154.16 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylidene-4-oxohex-5-enoate is sourced from PubChem (CID 146586593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).