but-2-enedioic acid;dimethyl but-2-enedioate

C10H12O8 — CID 160537834

IUPACbut-2-enedioic acid;dimethyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OC.O=C(O)C=CC(=O)O
InChIInChI=1S/C6H8O4.C4H4O4/c1-9-5(7)3-4-6(8)10-2;5-3(6)1-2-4(7)8/h3-4H,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQWJTVLCUPQWXQU-UHFFFAOYSA-N
MW260.20 g/mol
LogP-0.40
Rot. Bonds4

About but-2-enedioic acid;dimethyl but-2-enedioate

but-2-enedioic acid;dimethyl but-2-enedioate (PubChem CID 160537834) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is but-2-enedioic acid;dimethyl but-2-enedioate.

Molecular Properties

Compound Namebut-2-enedioic acid;dimethyl but-2-enedioate
PubChem CID160537834
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Namebut-2-enedioic acid;dimethyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OC.O=C(O)C=CC(=O)O
InChIInChI=1S/C6H8O4.C4H4O4/c1-9-5(7)3-4-6(8)10-2;5-3(6)1-2-4(7)8/h3-4H,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyQWJTVLCUPQWXQU-UHFFFAOYSA-N
XLogP-0.40
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
CID 160615105
CID 160615105
(Z)-but-2-enedioic acid;bis(methyl prop-2-enoate)
CID 174373219
(Z)-4-methoxy-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 174862788
18-methoxy-4,8,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 163060981
(2E,4Z,12E,14E,16Z,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 175795333
1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 174296166
(2Z,4E,6Z,8E,10Z,12E,14Z,16Z,18Z)-20-methoxy-4,8,12,16-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 92532880
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
(2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid
CID 154412923

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;dimethyl but-2-enedioate?
The IUPAC name of but-2-enedioic acid;dimethyl but-2-enedioate (CID 160537834) is but-2-enedioic acid;dimethyl but-2-enedioate.
What is the SMILES notation for but-2-enedioic acid;dimethyl but-2-enedioate?
The canonical SMILES for but-2-enedioic acid;dimethyl but-2-enedioate is COC(=O)C=CC(=O)OC.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;dimethyl but-2-enedioate?
The InChIKey is QWJTVLCUPQWXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C4H4O4/c1-9-5(7)3-4-6(8)10-2;5-3(6)1-2-4(7)8/h3-4H,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;dimethyl but-2-enedioate?
but-2-enedioic acid;dimethyl but-2-enedioate has a molecular weight of 260.20 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;dimethyl but-2-enedioate is sourced from PubChem (CID 160537834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).