ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid

C9H12O5 — CID 173185262

IUPACethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid
SMILESC=CC=C(C)C(=O)O.C=COC(=O)O
InChIInChI=1S/C6H8O2.C3H4O3/c1-3-4-5(2)6(7)8;1-2-6-3(4)5/h3-4H,1H2,2H3,(H,7,8);2H,1H2,(H,4,5)
InChIKeyYFMPRMUFPUEJSS-UHFFFAOYSA-N
MW200.19 g/mol
LogP2.03
Rot. Bonds3

About ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid

ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid (PubChem CID 173185262) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Nameethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid
PubChem CID173185262
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nameethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid
SMILESC=CC=C(C)C(=O)O.C=COC(=O)O
InChIInChI=1S/C6H8O2.C3H4O3/c1-3-4-5(2)6(7)8;1-2-6-3(4)5/h3-4H,1H2,2H3,(H,7,8);2H,1H2,(H,4,5)
InChIKeyYFMPRMUFPUEJSS-UHFFFAOYSA-N
XLogP2.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethenyl hydrogen carbonate;methane
CID 175034349
dioxane;2-methylpenta-2,4-dienoic acid
CID 174610786
acetonitrile;ethenyl hydrogen carbonate
CID 174594655
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
ethane;ethenyl (2E)-2-[(Z)-but-2-en-2-yl]penta-2,4-dienoate
CID 144601913
3-ethenoxy-2-methylbut-2-enoic acid
CID 173002780
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
ethenyl acetate
CID 7904
bis(ethenyl) (Z)-2-methylbut-2-enedioate
CID 11819677
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990
ethenyl 2-methyl-4-oxobut-2-enoate
CID 123561703
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
CID 88512756

Frequently Asked Questions

What is the IUPAC name of ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid?
The IUPAC name of ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid (CID 173185262) is ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid?
The canonical SMILES for ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid is C=CC=C(C)C(=O)O.C=COC(=O)O.
What is the InChIKey of ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid?
The InChIKey is YFMPRMUFPUEJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C3H4O3/c1-3-4-5(2)6(7)8;1-2-6-3(4)5/h3-4H,1H2,2H3,(H,7,8);2H,1H2,(H,4,5).
What are the key properties of ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid?
ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid has a molecular weight of 200.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 173185262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).