tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate

C16H20O12 — CID 23271775

IUPACtetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate
SMILESCOC(=O)C(C(=O)OC)=C(C(C(=O)OC)C(=O)OC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H20O12/c1-23-11(17)8(12(18)24-2)7(9(13(19)25-3)14(20)26-4)10(15(21)27-5)16(22)28-6/h8-9H,1-6H3
InChIKeyQYCKZJKFKNZXGV-UHFFFAOYSA-N
MW404.32 g/mol
LogP-1.45
Rot. Bonds8

About tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate

tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate (PubChem CID 23271775) has the molecular formula C16H20O12 and a molecular weight of 404.32 g/mol. Its IUPAC name is tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate
PubChem CID23271775
Molecular FormulaC16H20O12
Molecular Weight404.32 g/mol
Exact Mass404.10
IUPAC Nametetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate
SMILESCOC(=O)C(C(=O)OC)=C(C(C(=O)OC)C(=O)OC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H20O12/c1-23-11(17)8(12(18)24-2)7(9(13(19)25-3)14(20)26-4)10(15(21)27-5)16(22)28-6/h8-9H,1-6H3
InChIKeyQYCKZJKFKNZXGV-UHFFFAOYSA-N
XLogP-1.45
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.32
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11196858
trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
CID 90129042
Trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
CID 123141165
Dimethyl 3-(2-methoxy-2-oxoethyl)pentanedioate;dimethyl 3-(2-methoxy-2-oxoethyl)pent-2-enedioate
CID 158428615
trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate
CID 10515345
trimethyl (E)-5-methylhex-3-ene-1,1,3-tricarboxylate
CID 10516316
trimethyl (E)-hept-3-ene-1,1,3-tricarboxylate
CID 10635889
Tetramethyl 2-methylbut-1-ene-1,1,4,4-tetracarboxylate
CID 13900021
Trimethyl pent-3-ene-1,1,3-tricarboxylate
CID 71383634
trimethyl (Z)-pent-3-ene-1,1,3-tricarboxylate
CID 92016329
trimethyl (Z)-hept-3-ene-1,1,3-tricarboxylate
CID 101667751

Frequently Asked Questions

What is the IUPAC name of tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate?
The IUPAC name of tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate (CID 23271775) is tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate.
What is the SMILES notation for tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate?
The canonical SMILES for tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate is COC(=O)C(C(=O)OC)=C(C(C(=O)OC)C(=O)OC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate?
The InChIKey is QYCKZJKFKNZXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O12/c1-23-11(17)8(12(18)24-2)7(9(13(19)25-3)14(20)26-4)10(15(21)27-5)16(22)28-6/h8-9H,1-6H3.
What are the key properties of tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate?
tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate has a molecular weight of 404.32 g/mol, XLogP of -1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 2-(1,3-dimethoxy-1,3-dioxopropan-2-yl)prop-1-ene-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 23271775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).