methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate

C12H18O3 — CID 134931572

IUPACmethyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate
SMILESCOC(=O)C(C)=C1CC(O)(C=C(C)C)C1
InChIInChI=1S/C12H18O3/c1-8(2)5-12(14)6-10(7-12)9(3)11(13)15-4/h5,14H,6-7H2,1-4H3/b10-9-
InChIKeyBOAMTIIAOUTFCU-KTKRTIGZSA-N
MW210.27 g/mol
LogP1.97
Rot. Bonds2

About methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate

methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate (PubChem CID 134931572) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate
PubChem CID134931572
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate
SMILESCOC(=O)C(C)=C1CC(O)(C=C(C)C)C1
InChIInChI=1S/C12H18O3/c1-8(2)5-12(14)6-10(7-12)9(3)11(13)15-4/h5,14H,6-7H2,1-4H3/b10-9-
InChIKeyBOAMTIIAOUTFCU-KTKRTIGZSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate 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 (2E)-2-[(8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 6428393
methyl (2E)-2-[(8S,8aR)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propanoate
CID 20837748
methyl 2-[(1R,6S)-7-bicyclo[4.1.0]heptanylidene]propanoate
CID 11367358
dimethyl oxalate
CID 11120
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
CID 139696884
dimethyl oxalate;hydrochloride
CID 172754902
CID 159985177
CID 159985177
methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
CID 57482899
methyl 2-bromo-2-[4-(1-bromo-2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10905046
CID 87704486
CID 87704486
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate?
The IUPAC name of methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate (CID 134931572) is methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate.
What is the SMILES notation for methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate?
The canonical SMILES for methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate is COC(=O)C(C)=C1CC(O)(C=C(C)C)C1.
What is the InChIKey of methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate?
The InChIKey is BOAMTIIAOUTFCU-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)5-12(14)6-10(7-12)9(3)11(13)15-4/h5,14H,6-7H2,1-4H3/b10-9-.
What are the key properties of methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate?
methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate has a molecular weight of 210.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-hydroxy-3-(2-methylprop-1-enyl)cyclobutylidene]propanoate is sourced from PubChem (CID 134931572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).