dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate

C15H24O6 — CID 11087890

IUPACdimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
SMILESCOC(=O)C(CC/C(C)=C\C1COC(C)(C)O1)C(=O)OC
InChIInChI=1S/C15H24O6/c1-10(8-11-9-20-15(2,3)21-11)6-7-12(13(16)18-4)14(17)19-5/h8,11-12H,6-7,9H2,1-5H3/b10-8-
InChIKeyMYINJVUDZPRFCQ-NTMALXAHSA-N
MW300.35 g/mol
LogP1.83
Rot. Bonds6

About dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate

dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate (PubChem CID 11087890) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
PubChem CID11087890
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Namedimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
SMILESCOC(=O)C(CC/C(C)=C\C1COC(C)(C)O1)C(=O)OC
InChIInChI=1S/C15H24O6/c1-10(8-11-9-20-15(2,3)21-11)6-7-12(13(16)18-4)14(17)19-5/h8,11-12H,6-7,9H2,1-5H3/b10-8-
InChIKeyMYINJVUDZPRFCQ-NTMALXAHSA-N
XLogP1.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-6-carboxylate
CID 11789092
dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
CID 11822315
(2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
CID 134930511
(2R)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
CID 134930512
dimethyl (3E)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135068713
1,3-Dioxolane, 2,2-dimethyl-4-(4-carbomethoxy-2-methyl-1-penten-5-ylidene)-, (E-or Z-)
CID 5371545
Methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22618990
(7E,9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one
CID 57586747
methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate
CID 59100011
(9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one
CID 91245271
Ethyl 6-acetyloxy-2-methoxy-4-methylcyclohex-3-ene-1-carboxylate;oxolane
CID 91389858
methyl (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 176937357

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate (CID 11087890) is dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate is COC(=O)C(CC/C(C)=C\C1COC(C)(C)O1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate?
The InChIKey is MYINJVUDZPRFCQ-NTMALXAHSA-N. The full InChI is InChI=1S/C15H24O6/c1-10(8-11-9-20-15(2,3)21-11)6-7-12(13(16)18-4)14(17)19-5/h8,11-12H,6-7,9H2,1-5H3/b10-8-.
What are the key properties of dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate?
dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate has a molecular weight of 300.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate is sourced from PubChem (CID 11087890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).