(E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid

C11H16O4 — CID 22242040

IUPAC(E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid
SMILESC=CC(/C(C)=C/C)C(C(=O)O)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-7(3)8(6-2)9(10(12)13)11(14)15-4/h5-6,8-9H,2H2,1,3-4H3,(H,12,13)/b7-5+
InChIKeyCLGIQAMOGOFBMY-FNORWQNLSA-N
MW212.24 g/mol
LogP1.63
Rot. Bonds5

About (E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid

(E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid (PubChem CID 22242040) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid
PubChem CID22242040
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid
SMILESC=CC(/C(C)=C/C)C(C(=O)O)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-7(3)8(6-2)9(10(12)13)11(14)15-4/h5-6,8-9H,2H2,1,3-4H3,(H,12,13)/b7-5+
InChIKeyCLGIQAMOGOFBMY-FNORWQNLSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid?
The IUPAC name of (E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid (CID 22242040) is (E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid is C=CC(/C(C)=C/C)C(C(=O)O)C(=O)OC.
What is the InChIKey of (E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid?
The InChIKey is CLGIQAMOGOFBMY-FNORWQNLSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-7(3)8(6-2)9(10(12)13)11(14)15-4/h5-6,8-9H,2H2,1,3-4H3,(H,12,13)/b7-5+.
What are the key properties of (E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid?
(E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethenyl-2-methoxycarbonyl-4-methylhex-4-enoic acid is sourced from PubChem (CID 22242040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).