dimethyl but-2-enedioate;2-ethylbut-2-enoic acid

C12H18O6 — CID 174801636

IUPACdimethyl but-2-enedioate;2-ethylbut-2-enoic acid
SMILESCC=C(CC)C(=O)O.COC(=O)C=CC(=O)OC
InChIInChI=1S/C6H8O4.C6H10O2/c1-9-5(7)3-4-6(8)10-2;1-3-5(4-2)6(7)8/h3-4H,1-2H3;3H,4H2,1-2H3,(H,7,8)
InChIKeyXKCBUPROINWAIQ-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.32
Rot. Bonds4

About dimethyl but-2-enedioate;2-ethylbut-2-enoic acid

dimethyl but-2-enedioate;2-ethylbut-2-enoic acid (PubChem CID 174801636) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is dimethyl but-2-enedioate;2-ethylbut-2-enoic acid.

Molecular Properties

Compound Namedimethyl but-2-enedioate;2-ethylbut-2-enoic acid
PubChem CID174801636
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namedimethyl but-2-enedioate;2-ethylbut-2-enoic acid
SMILESCC=C(CC)C(=O)O.COC(=O)C=CC(=O)OC
InChIInChI=1S/C6H8O4.C6H10O2/c1-9-5(7)3-4-6(8)10-2;1-3-5(4-2)6(7)8/h3-4H,1-2H3;3H,4H2,1-2H3,(H,7,8)
InChIKeyXKCBUPROINWAIQ-UHFFFAOYSA-N
XLogP1.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068
CID 160615105
CID 160615105
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E,4E)-4-hydroxyiminohex-2-enoate
CID 175930636
1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 174296166
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
dimethyl (Z)-but-2-enedioate;triethoxysilane
CID 174885500
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797

Frequently Asked Questions

What is the IUPAC name of dimethyl but-2-enedioate;2-ethylbut-2-enoic acid?
The IUPAC name of dimethyl but-2-enedioate;2-ethylbut-2-enoic acid (CID 174801636) is dimethyl but-2-enedioate;2-ethylbut-2-enoic acid.
What is the SMILES notation for dimethyl but-2-enedioate;2-ethylbut-2-enoic acid?
The canonical SMILES for dimethyl but-2-enedioate;2-ethylbut-2-enoic acid is CC=C(CC)C(=O)O.COC(=O)C=CC(=O)OC.
What is the InChIKey of dimethyl but-2-enedioate;2-ethylbut-2-enoic acid?
The InChIKey is XKCBUPROINWAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C6H10O2/c1-9-5(7)3-4-6(8)10-2;1-3-5(4-2)6(7)8/h3-4H,1-2H3;3H,4H2,1-2H3,(H,7,8).
What are the key properties of dimethyl but-2-enedioate;2-ethylbut-2-enoic acid?
dimethyl but-2-enedioate;2-ethylbut-2-enoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl but-2-enedioate;2-ethylbut-2-enoic acid is sourced from PubChem (CID 174801636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).