dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate

C12H16O6 — CID 102310180

IUPACdimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate
SMILESC=C=C[C@H](COC(C)=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H16O6/c1-5-6-9(7-18-8(2)13)10(11(14)16-3)12(15)17-4/h6,9-10H,1,7H2,2-4H3/t9-/m1/s1
InChIKeyXBEVVMXCSWSEFA-SECBINFHSA-N
MW256.25 g/mol
LogP0.47
Rot. Bonds6

About dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate

dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate (PubChem CID 102310180) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate
PubChem CID102310180
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate
SMILESC=C=C[C@H](COC(C)=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H16O6/c1-5-6-9(7-18-8(2)13)10(11(14)16-3)12(15)17-4/h6,9-10H,1,7H2,2-4H3/t9-/m1/s1
InChIKeyXBEVVMXCSWSEFA-SECBINFHSA-N
XLogP0.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]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

Diethyl allylmalonate
CID 74900
Diethyl prop-1-en-2-ylpropanedioate
CID 278344
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
Diethyl 2-(1-methyl-2-propenyl)malonate
CID 533777
Dimethyl 2-(4-methylpenta-2,3-dienyl)propanedioate
CID 13896830
Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester
CID 11009713
Propanedioic acid, methyl(1-methyl-2-propenyl)-, diethyl ester
CID 11481579
Diethyl 2-ethenyl-3-methylbutanedioate
CID 14241581
ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
CID 102431339
ethyl (3S,4R)-2-oxo-4-(3-propylhexa-1,2-dienyl)oxolane-3-carboxylate
CID 102431340
beta-(1-Ethoxyvinyl)-alpha-ethoxycarbonyl-gamma-butyrolactone
CID 129870837
Diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate
CID 134977367

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate (CID 102310180) is dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate is C=C=C[C@H](COC(C)=O)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate?
The InChIKey is XBEVVMXCSWSEFA-SECBINFHSA-N. The full InChI is InChI=1S/C12H16O6/c1-5-6-9(7-18-8(2)13)10(11(14)16-3)12(15)17-4/h6,9-10H,1,7H2,2-4H3/t9-/m1/s1.
What are the key properties of dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate?
dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate has a molecular weight of 256.25 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S)-1-acetyloxypenta-3,4-dien-2-yl]propanedioate is sourced from PubChem (CID 102310180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).