ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid

C16H24O6 — CID 87068670

IUPACethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid
SMILESC=C(C=C(C)C(=O)O)C(=O)OC(C)(C)C.C=CC(=O)OCC
InChIInChI=1S/C11H16O4.C5H8O2/c1-7(9(12)13)6-8(2)10(14)15-11(3,4)5;1-3-5(6)7-4-2/h6H,2H2,1,3-5H3,(H,12,13);3H,1,4H2,2H3
InChIKeyZXGCQXASHXDGFQ-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.65
Rot. Bonds5

About ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid

ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid (PubChem CID 87068670) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Nameethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid
PubChem CID87068670
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nameethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid
SMILESC=C(C=C(C)C(=O)O)C(=O)OC(C)(C)C.C=CC(=O)OCC
InChIInChI=1S/C11H16O4.C5H8O2/c1-7(9(12)13)6-8(2)10(14)15-11(3,4)5;1-3-5(6)7-4-2/h6H,2H2,1,3-5H3,(H,12,13);3H,1,4H2,2H3
InChIKeyZXGCQXASHXDGFQ-UHFFFAOYSA-N
XLogP2.65
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
2-ethoxyprop-2-enoic acid;ethyl prop-2-enoate
CID 174581308
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
ethyl prop-2-enoate;sulfane
CID 157093783
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174378741
tert-butyl 2-methylprop-2-enoate;trimethylsilylmethyl prop-2-enoate
CID 86753515
3-chloro-2-methylbutan-2-amine;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174397549
ethene;ethyl prop-2-enoate;urea
CID 22098038
4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid
CID 87902369

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid?
The IUPAC name of ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid (CID 87068670) is ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid.
What is the SMILES notation for ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid?
The canonical SMILES for ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid is C=C(C=C(C)C(=O)O)C(=O)OC(C)(C)C.C=CC(=O)OCC.
What is the InChIKey of ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid?
The InChIKey is ZXGCQXASHXDGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.C5H8O2/c1-7(9(12)13)6-8(2)10(14)15-11(3,4)5;1-3-5(6)7-4-2/h6H,2H2,1,3-5H3,(H,12,13);3H,1,4H2,2H3.
What are the key properties of ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid?
ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid has a molecular weight of 312.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid is sourced from PubChem (CID 87068670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).