acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene

C11H20O4 — CID 174936944

IUPACacetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
SMILESC=C(C)C.C=CC(=O)OCC.CC(=O)O
InChIInChI=1S/C5H8O2.C4H8.C2H4O2/c1-3-5(6)7-4-2;1-4(2)3;1-2(3)4/h3H,1,4H2,2H3;1H2,2-3H3;1H3,(H,3,4)
InChIKeyALMZETRYHSVBAG-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.41
Rot. Bonds2

About acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene

acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene (PubChem CID 174936944) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene.

Molecular Properties

Compound Nameacetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
PubChem CID174936944
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameacetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
SMILESC=C(C)C.C=CC(=O)OCC.CC(=O)O
InChIInChI=1S/C5H8O2.C4H8.C2H4O2/c1-3-5(6)7-4-2;1-4(2)3;1-2(3)4/h3H,1,4H2,2H3;1H2,2-3H3;1H3,(H,3,4)
InChIKeyALMZETRYHSVBAG-UHFFFAOYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
2-ethoxyprop-2-enoic acid;ethyl prop-2-enoate
CID 174581308
ethene;ethyl prop-2-enoate;urea
CID 22098038
chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174378741
chloroethene;ethene;ethyl prop-2-enoate
CID 86733401
3-ethoxy-2-methylprop-1-ene;ethyl prop-2-enoate;formaldehyde
CID 161479464
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
ethyl prop-2-enoate;ethyl(trimethyl)azanium
CID 175893941

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene?
The IUPAC name of acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene (CID 174936944) is acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene.
What is the SMILES notation for acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene?
The canonical SMILES for acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene is C=C(C)C.C=CC(=O)OCC.CC(=O)O.
What is the InChIKey of acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene?
The InChIKey is ALMZETRYHSVBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H8.C2H4O2/c1-3-5(6)7-4-2;1-4(2)3;1-2(3)4/h3H,1,4H2,2H3;1H2,2-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene?
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene has a molecular weight of 216.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene is sourced from PubChem (CID 174936944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).