1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid

C16H20O4 — CID 117442436

IUPAC1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
SMILESCc1c(C2(C(=O)O)CCCCC2)ccc2c1OCCO2
InChIInChI=1S/C16H20O4/c1-11-12(5-6-13-14(11)20-10-9-19-13)16(15(17)18)7-3-2-4-8-16/h5-6H,2-4,7-10H2,1H3,(H,17,18)
InChIKeyIADFLNGTOHSMKI-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.05
Rot. Bonds2

About 1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid

1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid (PubChem CID 117442436) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
PubChem CID117442436
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
SMILESCc1c(C2(C(=O)O)CCCCC2)ccc2c1OCCO2
InChIInChI=1S/C16H20O4/c1-11-12(5-6-13-14(11)20-10-9-19-13)16(15(17)18)7-3-2-4-8-16/h5-6H,2-4,7-10H2,1H3,(H,17,18)
InChIKeyIADFLNGTOHSMKI-UHFFFAOYSA-N
XLogP3.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117410209
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117409795
1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117469168
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117340100
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
CID 117477995
1-(2,4-dihydroxy-3-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344788
1-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117373353

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid (CID 117442436) is 1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid is Cc1c(C2(C(=O)O)CCCCC2)ccc2c1OCCO2.
What is the InChIKey of 1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
The InChIKey is IADFLNGTOHSMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-11-12(5-6-13-14(11)20-10-9-19-13)16(15(17)18)7-3-2-4-8-16/h5-6H,2-4,7-10H2,1H3,(H,17,18).
What are the key properties of 1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117442436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).