4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid

C17H19NO4 — CID 11278016

IUPAC4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2(C#N)CCC(C(=O)O)CC2)c2c1OCCO2
InChIInChI=1S/C17H19NO4/c1-11-2-3-13(15-14(11)21-8-9-22-15)17(10-18)6-4-12(5-7-17)16(19)20/h2-3,12H,4-9H2,1H3,(H,19,20)
InChIKeyKMFSNXUUHWIUFK-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.80
Rot. Bonds2

About 4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid

4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 11278016) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
PubChem CID11278016
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C2(C#N)CCC(C(=O)O)CC2)c2c1OCCO2
InChIInChI=1S/C17H19NO4/c1-11-2-3-13(15-14(11)21-8-9-22-15)17(10-18)6-4-12(5-7-17)16(19)20/h2-3,12H,4-9H2,1H3,(H,19,20)
InChIKeyKMFSNXUUHWIUFK-UHFFFAOYSA-N
XLogP2.80
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid (CID 11278016) is 4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid is Cc1ccc(C2(C#N)CCC(C(=O)O)CC2)c2c1OCCO2.
What is the InChIKey of 4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is KMFSNXUUHWIUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11-2-3-13(15-14(11)21-8-9-22-15)17(10-18)6-4-12(5-7-17)16(19)20/h2-3,12H,4-9H2,1H3,(H,19,20).
What are the key properties of 4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid?
4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11278016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).