ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)

C14H22O6 — CID 174830905

IUPACethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCOC(=O)C(C)=C(C)C
InChIInChI=1S/C8H14O2.2C3H4O2/c1-5-10-8(9)7(4)6(2)3;2*1-2-3(4)5/h5H2,1-4H3;2*2H,1H2,(H,4,5)
InChIKeyXYFGVPMZMWXBGO-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.42
Rot. Bonds4

About ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)

ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid) (PubChem CID 174830905) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid).

Molecular Properties

Compound Nameethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
PubChem CID174830905
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nameethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCOC(=O)C(C)=C(C)C
InChIInChI=1S/C8H14O2.2C3H4O2/c1-5-10-8(9)7(4)6(2)3;2*1-2-3(4)5/h5H2,1-4H3;2*2H,1H2,(H,4,5)
InChIKeyXYFGVPMZMWXBGO-UHFFFAOYSA-N
XLogP2.42
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.42
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

ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethyl acetate;prop-2-enoic acid
CID 87362107
azane;ethyl carbamate;prop-2-enoic acid
CID 172762605
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
but-2-ene;ethyl carbamate;prop-2-enoic acid
CID 174836348
ethoxyethane;ethyl 2-(dimethylamino)prop-2-enoate;prop-2-enoic acid
CID 175987260
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
ethyl 3-formyl-2-methyl-4-oxobut-2-enoate
CID 175554584
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
ethyl 2-ethenylbut-2-enoate
CID 123198246
chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174378741

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)?
The IUPAC name of ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid) (CID 174830905) is ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid).
What is the SMILES notation for ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)?
The canonical SMILES for ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CCOC(=O)C(C)=C(C)C.
What is the InChIKey of ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)?
The InChIKey is XYFGVPMZMWXBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.2C3H4O2/c1-5-10-8(9)7(4)6(2)3;2*1-2-3(4)5/h5H2,1-4H3;2*2H,1H2,(H,4,5).
What are the key properties of ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)?
ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid) has a molecular weight of 286.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid) is sourced from PubChem (CID 174830905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).