dimethyl 2-[(Z)-but-2-enyl]propanedioate

C9H14O4 — CID 12599389

IUPACdimethyl 2-[(Z)-but-2-enyl]propanedioate
SMILESC/C=C\CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h4-5,7H,6H2,1-3H3/b5-4-
InChIKeyJFDGGUKORQBGCJ-PLNGDYQASA-N
MW186.21 g/mol
LogP0.91
Rot. Bonds4

About dimethyl 2-[(Z)-but-2-enyl]propanedioate

dimethyl 2-[(Z)-but-2-enyl]propanedioate (PubChem CID 12599389) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl 2-[(Z)-but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-but-2-enyl]propanedioate
PubChem CID12599389
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl 2-[(Z)-but-2-enyl]propanedioate
SMILESC/C=C\CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h4-5,7H,6H2,1-3H3/b5-4-
InChIKeyJFDGGUKORQBGCJ-PLNGDYQASA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(Z)-but-2-enyl]propanedioate 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

dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate
CID 103972693
dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683
CID 71769880
CID 71769880
dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate
CID 102464212
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
dimethyl 2-[(2E)-4-triethylsilylpenta-2,4-dienyl]propanedioate
CID 102529977
methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate
CID 15735829
dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate
CID 177384195
methyl 2-phenylhex-4-enoate
CID 141185877
dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
CID 12754391

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-but-2-enyl]propanedioate (CID 12599389) is dimethyl 2-[(Z)-but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-but-2-enyl]propanedioate is C/C=C\CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-but-2-enyl]propanedioate?
The InChIKey is JFDGGUKORQBGCJ-PLNGDYQASA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-6-7(8(10)12-2)9(11)13-3/h4-5,7H,6H2,1-3H3/b5-4-.
What are the key properties of dimethyl 2-[(Z)-but-2-enyl]propanedioate?
dimethyl 2-[(Z)-but-2-enyl]propanedioate has a molecular weight of 186.21 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-but-2-enyl]propanedioate is sourced from PubChem (CID 12599389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).