1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate

C15H18O4 — CID 55313867

IUPAC1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
SMILESO=C(CC1CCCC1)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H18O4/c16-15(8-11-3-1-2-4-11)17-9-12-5-6-13-14(7-12)19-10-18-13/h5-7,11H,1-4,8-10H2
InChIKeyKZVVZUNNIXREAY-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.04
Rot. Bonds4

About 1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate

1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate (PubChem CID 55313867) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
PubChem CID55313867
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate
SMILESO=C(CC1CCCC1)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H18O4/c16-15(8-11-3-1-2-4-11)17-9-12-5-6-13-14(7-12)19-10-18-13/h5-7,11H,1-4,8-10H2
InChIKeyKZVVZUNNIXREAY-UHFFFAOYSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 7190791
1,3-benzodioxol-5-ylmethyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 87044292
(3-fluorophenyl)methyl 2-cyclopentylacetate
CID 78760193
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate
CID 78762992
1,3-benzodioxol-5-ylmethyl 3-phenylsulfanylpropanoate
CID 55315697
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
(3,5-diaminophenyl)methyl 2-cyclohexylacetate
CID 89125069
(4-cyanophenyl)methyl 2-cyclopentylacetate
CID 2405362
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate (CID 55313867) is 1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate is O=C(CC1CCCC1)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate?
The InChIKey is KZVVZUNNIXREAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-15(8-11-3-1-2-4-11)17-9-12-5-6-13-14(7-12)19-10-18-13/h5-7,11H,1-4,8-10H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate?
1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate has a molecular weight of 262.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 2-cyclopentylacetate is sourced from PubChem (CID 55313867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).