cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate

C15H18O4 — CID 163775914

IUPACcyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate
SMILESCC1(C(=O)OC2CCCC2)COc2ccccc2O1
InChIInChI=1S/C15H18O4/c1-15(14(16)18-11-6-2-3-7-11)10-17-12-8-4-5-9-13(12)19-15/h4-5,8-9,11H,2-3,6-7,10H2,1H3
InChIKeyMKLRSXIHQMSERK-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.70
Rot. Bonds2

About cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate

cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate (PubChem CID 163775914) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate
PubChem CID163775914
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Namecyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate
SMILESCC1(C(=O)OC2CCCC2)COc2ccccc2O1
InChIInChI=1S/C15H18O4/c1-15(14(16)18-11-6-2-3-7-11)10-17-12-8-4-5-9-13(12)19-15/h4-5,8-9,11H,2-3,6-7,10H2,1H3
InChIKeyMKLRSXIHQMSERK-UHFFFAOYSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate?
The IUPAC name of cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate (CID 163775914) is cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate is CC1(C(=O)OC2CCCC2)COc2ccccc2O1.
What is the InChIKey of cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate?
The InChIKey is MKLRSXIHQMSERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(14(16)18-11-6-2-3-7-11)10-17-12-8-4-5-9-13(12)19-15/h4-5,8-9,11H,2-3,6-7,10H2,1H3.
What are the key properties of cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate?
cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 163775914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).