methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate

C14H16O4 — CID 116963940

IUPACmethyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cc3c(cc2C)OCO3)CCC1
InChIInChI=1S/C14H16O4/c1-9-6-11-12(18-8-17-11)7-10(9)14(4-3-5-14)13(15)16-2/h6-7H,3-5,8H2,1-2H3
InChIKeyZQWCELIKHOXYGV-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.32
Rot. Bonds2

About methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate

methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate (PubChem CID 116963940) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate
PubChem CID116963940
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cc3c(cc2C)OCO3)CCC1
InChIInChI=1S/C14H16O4/c1-9-6-11-12(18-8-17-11)7-10(9)14(4-3-5-14)13(15)16-2/h6-7H,3-5,8H2,1-2H3
InChIKeyZQWCELIKHOXYGV-UHFFFAOYSA-N
XLogP2.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate (CID 116963940) is methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate is COC(=O)C1(c2cc3c(cc2C)OCO3)CCC1.
What is the InChIKey of methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate?
The InChIKey is ZQWCELIKHOXYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9-6-11-12(18-8-17-11)7-10(9)14(4-3-5-14)13(15)16-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate?
methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 116963940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).