dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate

C9H14O5 — CID 10998060

IUPACdimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C(C)(C)O
InChIInChI=1S/C9H14O5/c1-9(2,12)6(8(11)14-4)5-7(10)13-3/h5,12H,1-4H3/b6-5+
InChIKeyMJNZHLCMEXSPNF-AATRIKPKSA-N
MW202.21 g/mol
LogP0.03
Rot. Bonds3

About dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate

dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate (PubChem CID 10998060) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate
PubChem CID10998060
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namedimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C(C)(C)O
InChIInChI=1S/C9H14O5/c1-9(2,12)6(8(11)14-4)5-7(10)13-3/h5,12H,1-4H3/b6-5+
InChIKeyMJNZHLCMEXSPNF-AATRIKPKSA-N
XLogP0.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate 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

Jacaranone
CID 73307
4-Carboxymethyl-4-methylbut-2-en-1,4-olide
CID 440385
4-Carboxymethyl-2,4-dimethylbut-2-en-1,4
CID 85975395
Methyl 2,2-dimethyl-2,5-dihydrofuran-3-carboxylate
CID 125424313
[(2s)-2-Methyl-5-Oxo-2,5-Dihydrofuran-2-Yl]acetic Acid
CID 49866511
CID 132576910
CID 132576910
(1)-Tetrahydro-2,2-dimethyl-5-oxo-3-furoic acid
CID 44153749
2-(2,4-Dimethyl-5-oxouran-2-yl)acetic acid
CID 169491500
3,4,6-Trifluoro-6-methoxy-3-methylcyclohexa-1,4-diene-1-carboxylic acid
CID 23284687
Methyl 2,2-dimethyl-5-oxofuran-3-carboxylate
CID 11052069
(1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 11629952
5,5-Dimethyl-2-oxo-2,5-dihydrofuran-3-carboxylic acid
CID 12867454

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate (CID 10998060) is dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)C(C)(C)O.
What is the InChIKey of dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate?
The InChIKey is MJNZHLCMEXSPNF-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2,12)6(8(11)14-4)5-7(10)13-3/h5,12H,1-4H3/b6-5+.
What are the key properties of dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate?
dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate has a molecular weight of 202.21 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2-hydroxypropan-2-yl)but-2-enedioate is sourced from PubChem (CID 10998060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).