1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate

C11H14Cl2O6 — CID 86751954

IUPAC1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
SMILESC=C(CC(=O)O)C(=O)O.C=C(Cl)Cl.C=CC(=O)OC
InChIInChI=1S/C5H6O4.C4H6O2.C2H2Cl2/c1-3(5(8)9)2-4(6)7;1-3-4(5)6-2;1-2(3)4/h1-2H2,(H,6,7)(H,8,9);3H,1H2,2H3;1H2
InChIKeyHATRZINXSXGGHD-UHFFFAOYSA-N
MW313.13 g/mol
LogP2.38
Rot. Bonds4

About 1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate

1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate (PubChem CID 86751954) has the molecular formula C11H14Cl2O6 and a molecular weight of 313.13 g/mol. Its IUPAC name is 1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate.

Molecular Properties

Compound Name1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
PubChem CID86751954
Molecular FormulaC11H14Cl2O6
Molecular Weight313.13 g/mol
Exact Mass312.02
IUPAC Name1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
SMILESC=C(CC(=O)O)C(=O)O.C=C(Cl)Cl.C=CC(=O)OC
InChIInChI=1S/C5H6O4.C4H6O2.C2H2Cl2/c1-3(5(8)9)2-4(6)7;1-3-4(5)6-2;1-2(3)4/h1-2H2,(H,6,7)(H,8,9);3H,1H2,2H3;1H2
InChIKeyHATRZINXSXGGHD-UHFFFAOYSA-N
XLogP2.38
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 88746751
chloroethene;1,1-dichloroethene;methyl prop-2-enoate
CID 122698237
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
CID 87416560
(Z)-4-methoxy-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 174862788
1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile
CID 22662599
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
ethene;2-methylidenehexanoic acid;methyl prop-2-enoate
CID 173217851
ethane-1,2-diol;methyl prop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175208053
bis(methyl prop-2-enoate);propane
CID 160610529
ethene;ethenoxyethene;2-methylidenebutanedioic acid
CID 173139326

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate?
The IUPAC name of 1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate (CID 86751954) is 1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate.
What is the SMILES notation for 1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate?
The canonical SMILES for 1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate is C=C(CC(=O)O)C(=O)O.C=C(Cl)Cl.C=CC(=O)OC.
What is the InChIKey of 1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate?
The InChIKey is HATRZINXSXGGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C4H6O2.C2H2Cl2/c1-3(5(8)9)2-4(6)7;1-3-4(5)6-2;1-2(3)4/h1-2H2,(H,6,7)(H,8,9);3H,1H2,2H3;1H2.
What are the key properties of 1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate?
1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate has a molecular weight of 313.13 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate is sourced from PubChem (CID 86751954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).