methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate

C11H18O3 — CID 102520100

IUPACmethyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate
SMILESCC/C=C(\OCC=C(C)C)C(=O)OC
InChIInChI=1S/C11H18O3/c1-5-6-10(11(12)13-4)14-8-7-9(2)3/h6-7H,5,8H2,1-4H3/b10-6-
InChIKeyLYPKAGLROFVCMB-POHAHGRESA-N
MW198.26 g/mol
LogP2.44
Rot. Bonds5

About methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate

methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate (PubChem CID 102520100) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate
PubChem CID102520100
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate
SMILESCC/C=C(\OCC=C(C)C)C(=O)OC
InChIInChI=1S/C11H18O3/c1-5-6-10(11(12)13-4)14-8-7-9(2)3/h6-7H,5,8H2,1-4H3/b10-6-
InChIKeyLYPKAGLROFVCMB-POHAHGRESA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
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Methyl 4,5-dihydrofuran-2-carboxylate
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2,2-Dimethyl-propionic acid 6-(2,2-dimethyl-propionyloxymethyl)-4-oxo-4H-pyran-3-yl ester
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3-Methoxy-5-methyl-2(5h)-furanone
CID 14813848
ethyl (Z)-2-acetyloxy-4-methylpent-2-enoate
CID 21632750
ethyl (E)-2-acetyloxy-4-methylpent-2-enoate
CID 10954570
Ethyl 4,5-dihydrooxepine-2-carboxylate
CID 13694733
ethyl (Z)-2-acetyloxyhept-2-enoate
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CID 21632747

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate?
The IUPAC name of methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate (CID 102520100) is methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate.
What is the SMILES notation for methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate?
The canonical SMILES for methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate is CC/C=C(\OCC=C(C)C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate?
The InChIKey is LYPKAGLROFVCMB-POHAHGRESA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6-10(11(12)13-4)14-8-7-9(2)3/h6-7H,5,8H2,1-4H3/b10-6-.
What are the key properties of methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate?
methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(3-methylbut-2-enoxy)pent-2-enoate is sourced from PubChem (CID 102520100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).