methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate

C9H14O4 — CID 173499729

IUPACmethyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate
SMILESCCC(=O)C(C(=O)OC)=C(C)CO
InChIInChI=1S/C9H14O4/c1-4-7(11)8(6(2)5-10)9(12)13-3/h10H,4-5H2,1-3H3
InChIKeyRKJYMVNRSFBQPC-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.45
Rot. Bonds4

About methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate

methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate (PubChem CID 173499729) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate
PubChem CID173499729
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate
SMILESCCC(=O)C(C(=O)OC)=C(C)CO
InChIInChI=1S/C9H14O4/c1-4-7(11)8(6(2)5-10)9(12)13-3/h10H,4-5H2,1-3H3
InChIKeyRKJYMVNRSFBQPC-UHFFFAOYSA-N
XLogP0.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate
CID 58781562
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
CID 158562898
dimethyl 2-(1-chloropropan-2-ylidene)propanedioate
CID 14714590
methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate
CID 141113135
hydron;methyl 2-methylidenebutanoate
CID 174760127
azane;methyl 2,3-dimethylpent-2-enoate;hydrochloride
CID 174493764
tetramethyl (4Z)-2,7-dimethylocta-2,4,6-triene-2,3,4,5-tetracarboxylate
CID 100993196
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
CID 175856587
methyl 4-amino-2-ethyl-3-methylbut-2-enoate
CID 174518319
dimethyl 2,3-diacetyloxybut-2-enedioate
CID 8545

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate?
The IUPAC name of methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate (CID 173499729) is methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate.
What is the SMILES notation for methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate?
The canonical SMILES for methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate is CCC(=O)C(C(=O)OC)=C(C)CO.
What is the InChIKey of methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate?
The InChIKey is RKJYMVNRSFBQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-7(11)8(6(2)5-10)9(12)13-3/h10H,4-5H2,1-3H3.
What are the key properties of methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate?
methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate has a molecular weight of 186.21 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate is sourced from PubChem (CID 173499729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).