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

C16H20O4 — CID 117442442

IUPAC1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
SMILESCc1cc2c(cc1C1(C(=O)O)CCCCC1)OCCO2
InChIInChI=1S/C16H20O4/c1-11-9-13-14(20-8-7-19-13)10-12(11)16(15(17)18)5-3-2-4-6-16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeySAOJRMDLXMYPNG-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.05
Rot. Bonds2

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

1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid (PubChem CID 117442442) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
PubChem CID117442442
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
SMILESCc1cc2c(cc1C1(C(=O)O)CCCCC1)OCCO2
InChIInChI=1S/C16H20O4/c1-11-9-13-14(20-8-7-19-13)10-12(11)16(15(17)18)5-3-2-4-6-16/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeySAOJRMDLXMYPNG-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-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117469168
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentane-1-carboxylic acid
CID 117497601
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)cyclobutane-1-carboxylic acid
CID 117410193
1-(4,5-difluoro-2-methylphenyl)cyclohexane-1-carboxylic acid
CID 117388740
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442436
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117410209
5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
CID 117449792
1-(5-fluoro-4-hydroxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 84799147

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid (CID 117442442) is 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid is Cc1cc2c(cc1C1(C(=O)O)CCCCC1)OCCO2.
What is the InChIKey of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
The InChIKey is SAOJRMDLXMYPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-11-9-13-14(20-8-7-19-13)10-12(11)16(15(17)18)5-3-2-4-6-16/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid?
1-(7-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-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117442442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).