propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate

C18H22O4 — CID 800834

IUPACpropan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
SMILESCC(C)=CCOc1ccc2oc(C)c(C(=O)OC(C)C)c2c1
InChIInChI=1S/C18H22O4/c1-11(2)8-9-20-14-6-7-16-15(10-14)17(13(5)22-16)18(19)21-12(3)4/h6-8,10,12H,9H2,1-5H3
InChIKeyGJSDRJWQZQBJLG-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.65
Rot. Bonds5

About propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate

propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate (PubChem CID 800834) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
PubChem CID800834
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namepropan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
SMILESCC(C)=CCOc1ccc2oc(C)c(C(=O)OC(C)C)c2c1
InChIInChI=1S/C18H22O4/c1-11(2)8-9-20-14-6-7-16-15(10-14)17(13(5)22-16)18(19)21-12(3)4/h6-8,10,12H,9H2,1-5H3
InChIKeyGJSDRJWQZQBJLG-UHFFFAOYSA-N
XLogP4.65
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 854534
propan-2-yl 2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-benzofuran-3-carboxylate
CID 853108
propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 830055
propan-2-yl 5-[2-(diethylamino)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 741795
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431
propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 7013371
methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2892053
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 854526
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
(3E)-3-[1-(2-methyl-5-prop-2-enoxy-1-benzofuran-3-yl)ethylidene]-4-propan-2-ylideneoxolane-2,5-dione
CID 54768999

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate (CID 800834) is propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate?
The canonical SMILES for propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate is CC(C)=CCOc1ccc2oc(C)c(C(=O)OC(C)C)c2c1.
What is the InChIKey of propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate?
The InChIKey is GJSDRJWQZQBJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-11(2)8-9-20-14-6-7-16-15(10-14)17(13(5)22-16)18(19)21-12(3)4/h6-8,10,12H,9H2,1-5H3.
What are the key properties of propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate?
propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 800834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).