1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid

C15H18O4 — CID 117410193

IUPAC1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
SMILESCCc1cc2c(cc1C1(C(=O)O)CCC1)OCCO2
InChIInChI=1S/C15H18O4/c1-2-10-8-12-13(19-7-6-18-12)9-11(10)15(14(16)17)4-3-5-15/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyZZXRAWZICBGCHP-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.53
Rot. Bonds3

About 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid

1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid (PubChem CID 117410193) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
PubChem CID117410193
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
SMILESCCc1cc2c(cc1C1(C(=O)O)CCC1)OCCO2
InChIInChI=1S/C15H18O4/c1-2-10-8-12-13(19-7-6-18-12)9-11(10)15(14(16)17)4-3-5-15/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyZZXRAWZICBGCHP-UHFFFAOYSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117469168
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-ol
CID 117314324
1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117445897
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid
CID 117348458
1-(5-chloro-2-ethyl-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117425425
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
CID 117442400

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid (CID 117410193) is 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid is CCc1cc2c(cc1C1(C(=O)O)CCC1)OCCO2.
What is the InChIKey of 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
The InChIKey is ZZXRAWZICBGCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-10-8-12-13(19-7-6-18-12)9-11(10)15(14(16)17)4-3-5-15/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid?
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117410193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).