diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate

C14H20O7 — CID 10891924

IUPACdiethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)[C@H]1COC(C)(C)O1)C(=O)OCC
InChIInChI=1S/C14H20O7/c1-5-18-12(16)9(13(17)19-6-2)7-10(15)11-8-20-14(3,4)21-11/h7,11H,5-6,8H2,1-4H3/t11-/m1/s1
InChIKeyORSJNNQITCLGHQ-LLVKDONJSA-N
MW300.31 g/mol
LogP0.76
Rot. Bonds6

About diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate

diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate (PubChem CID 10891924) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate
PubChem CID10891924
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Namediethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate
SMILESCCOC(=O)C(=CC(=O)[C@H]1COC(C)(C)O1)C(=O)OCC
InChIInChI=1S/C14H20O7/c1-5-18-12(16)9(13(17)19-6-2)7-10(15)11-8-20-14(3,4)21-11/h7,11H,5-6,8H2,1-4H3/t11-/m1/s1
InChIKeyORSJNNQITCLGHQ-LLVKDONJSA-N
XLogP0.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[(5S)-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]dec-7-en-7-yl] acetate
CID 11637310
diethyl 2-[(3S)-3-acetyloxy-2-oxobutylidene]propanedioate
CID 10827049
[2-[(4S,5S)-5-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 11233167
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one
CID 135037252
3-[(4R)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]-2H-furan-5-one
CID 135038491
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
Bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 2-butylidenemalonate
CID 172907350
dimethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]propanedioate
CID 10911749
2-(2,2-Dimethyl-[1,3]dioxolan-4-ylmethylene)-malonic acid dimethyl ester
CID 15061280
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-ethoxycarbonylprop-2-enoic acid
CID 69037236

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate (CID 10891924) is diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate is CCOC(=O)C(=CC(=O)[C@H]1COC(C)(C)O1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate?
The InChIKey is ORSJNNQITCLGHQ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20O7/c1-5-18-12(16)9(13(17)19-6-2)7-10(15)11-8-20-14(3,4)21-11/h7,11H,5-6,8H2,1-4H3/t11-/m1/s1.
What are the key properties of diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate?
diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate has a molecular weight of 300.31 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate is sourced from PubChem (CID 10891924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).