dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate

C20H30O12 — CID 158428615

IUPACdimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate
SMILESCOC(=O)C=C(CC(=O)OC)CC(=O)OC.COC(=O)CC(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C10H16O6.C10H14O6/c2*1-14-8(11)4-7(5-9(12)15-2)6-10(13)16-3/h7H,4-6H2,1-3H3;4H,5-6H2,1-3H3
InChIKeyHBJIGDWTOSSYRO-UHFFFAOYSA-N
MW462.45 g/mol
LogP0.50
Rot. Bonds11

About dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate

dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate (PubChem CID 158428615) has the molecular formula C20H30O12 and a molecular weight of 462.45 g/mol. Its IUPAC name is dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate
PubChem CID158428615
Molecular FormulaC20H30O12
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Namedimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate
SMILESCOC(=O)C=C(CC(=O)OC)CC(=O)OC.COC(=O)CC(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C10H16O6.C10H14O6/c2*1-14-8(11)4-7(5-9(12)15-2)6-10(13)16-3/h7H,4-6H2,1-3H3;4H,5-6H2,1-3H3
InChIKeyHBJIGDWTOSSYRO-UHFFFAOYSA-N
XLogP0.50
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3(Methoxycarbonylmethylene)glutaric acid dimethylester
CID 12053850
Glutaric acid, 3-methylbut-2-en-1-yl cis-hex-3-enyl ester
CID 91694876
(e)-Dimethyl 2-ethylidene-3-methylpentanedioate
CID 12716291
Tetramethoxycarbonylquinodimethane
CID 129721627
1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate
CID 11564753
Qyckzjkfknzxgv-uhfffaoysa-
CID 23271775
Glutaric acid, 3-methylbut-2-en-1-yl trans-hex-3-enyl ester
CID 91694877
Dimethyl 3-ethyl-2-prop-2-enylidenepentanedioate
CID 88654126
trimethyl (1Z)-1-methylhexa-1,5-diene-1,2,4-tricarboxylate
CID 88960778
Dimethyl 2,2,5-trimethylcyclohexa-3,6-diene-1,3-dicarboxylate
CID 90367560
Dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
CID 90367564
6-O-methyl 1-O-[5-(2-methylprop-2-enoyloxy)-5-oxopentanoyl] 2-methyl-5-methylidenehex-2-enedioate
CID 90924447

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate?
The IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate (CID 158428615) is dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate.
What is the SMILES notation for dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate?
The canonical SMILES for dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate is COC(=O)C=C(CC(=O)OC)CC(=O)OC.COC(=O)CC(CC(=O)OC)CC(=O)OC.
What is the InChIKey of dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate?
The InChIKey is HBJIGDWTOSSYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6.C10H14O6/c2*1-14-8(11)4-7(5-9(12)15-2)6-10(13)16-3/h7H,4-6H2,1-3H3;4H,5-6H2,1-3H3.
What are the key properties of dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate?
dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate has a molecular weight of 462.45 g/mol, XLogP of 0.50, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate is sourced from PubChem (CID 158428615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).