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

C17H22O4 — CID 117469168

IUPAC1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
SMILESCCc1cc2c(cc1C1(C(=O)O)CCCCC1)OCCO2
InChIInChI=1S/C17H22O4/c1-2-12-10-14-15(21-9-8-20-14)11-13(12)17(16(18)19)6-4-3-5-7-17/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyZTEOUYXIMPYAIY-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.31
Rot. Bonds3

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

1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid (PubChem CID 117469168) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
PubChem CID117469168
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
SMILESCCc1cc2c(cc1C1(C(=O)O)CCCCC1)OCCO2
InChIInChI=1S/C17H22O4/c1-2-12-10-14-15(21-9-8-20-14)11-13(12)17(16(18)19)6-4-3-5-7-17/h10-11H,2-9H2,1H3,(H,18,19)
InChIKeyZTEOUYXIMPYAIY-UHFFFAOYSA-N
XLogP3.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.31
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)cyclobutane-1-carboxylic acid
CID 117410193
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
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-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-ol
CID 117314324
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid
CID 117496068
1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid
CID 117348458
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442436
1-(3-ethyl-4-pyridinyl)cyclopentane-1-carboxylic acid
CID 115008860

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid (CID 117469168) is 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid is CCc1cc2c(cc1C1(C(=O)O)CCCCC1)OCCO2.
What is the InChIKey of 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
The InChIKey is ZTEOUYXIMPYAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-2-12-10-14-15(21-9-8-20-14)11-13(12)17(16(18)19)6-4-3-5-7-17/h10-11H,2-9H2,1H3,(H,18,19).
What are the key properties of 1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.31, 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)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117469168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).