dioxane;2-methylpenta-2,4-dienoic acid

C10H16O4 — CID 174610786

IUPACdioxane;2-methylpenta-2,4-dienoic acid
SMILESC1CCOOC1.C=CC=C(C)C(=O)O
InChIInChI=1S/C6H8O2.C4H8O2/c1-3-4-5(2)6(7)8;1-2-4-6-5-3-1/h3-4H,1H2,2H3,(H,7,8);1-4H2
InChIKeyCZYJNHWYLXRWLB-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.93
Rot. Bonds2

About dioxane;2-methylpenta-2,4-dienoic acid

dioxane;2-methylpenta-2,4-dienoic acid (PubChem CID 174610786) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dioxane;2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Namedioxane;2-methylpenta-2,4-dienoic acid
PubChem CID174610786
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedioxane;2-methylpenta-2,4-dienoic acid
SMILESC1CCOOC1.C=CC=C(C)C(=O)O
InChIInChI=1S/C6H8O2.C4H8O2/c1-3-4-5(2)6(7)8;1-2-4-6-5-3-1/h3-4H,1H2,2H3,(H,7,8);1-4H2
InChIKeyCZYJNHWYLXRWLB-UHFFFAOYSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethenyl hydrogen carbonate;2-methylpenta-2,4-dienoic acid
CID 173185262
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
(2Z)-2-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one
CID 24899376
2-methylprop-2-enoic acid;oxolane;prop-2-enoic acid
CID 174765174
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
CID 88512756
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397
cyclodecane;methanol;2-methylbut-2-enoic acid
CID 174824435
tris(cyclodecane);methanol;2-methylbut-2-enoic acid
CID 174470242
(2E)-2-[(E)-1-hydroxyprop-1-enyl]penta-2,4-dienoic acid
CID 143334790
dioxane;2-methylhept-6-enoic acid
CID 174547200

Frequently Asked Questions

What is the IUPAC name of dioxane;2-methylpenta-2,4-dienoic acid?
The IUPAC name of dioxane;2-methylpenta-2,4-dienoic acid (CID 174610786) is dioxane;2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for dioxane;2-methylpenta-2,4-dienoic acid?
The canonical SMILES for dioxane;2-methylpenta-2,4-dienoic acid is C1CCOOC1.C=CC=C(C)C(=O)O.
What is the InChIKey of dioxane;2-methylpenta-2,4-dienoic acid?
The InChIKey is CZYJNHWYLXRWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C4H8O2/c1-3-4-5(2)6(7)8;1-2-4-6-5-3-1/h3-4H,1H2,2H3,(H,7,8);1-4H2.
What are the key properties of dioxane;2-methylpenta-2,4-dienoic acid?
dioxane;2-methylpenta-2,4-dienoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxane;2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 174610786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).