4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid

C22H30O4 — CID 72545441

IUPAC4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid
SMILESCc1cccc2c1OC(C(=O)O)OC2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H30O4/c1-15-9-8-14-18-19(15)25-21(20(23)24)26-22(18,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h8-9,14,16-17,21H,2-7,10-13H2,1H3,(H,23,24)
InChIKeyYFKGJAVKSKZPSC-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.17
Rot. Bonds3

About 4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid

4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid (PubChem CID 72545441) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid
PubChem CID72545441
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid
SMILESCc1cccc2c1OC(C(=O)O)OC2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H30O4/c1-15-9-8-14-18-19(15)25-21(20(23)24)26-22(18,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h8-9,14,16-17,21H,2-7,10-13H2,1H3,(H,23,24)
InChIKeyYFKGJAVKSKZPSC-UHFFFAOYSA-N
XLogP5.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate
CID 130331905
(4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl)methanol
CID 123679287
8-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 117051012
8-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
CID 105472206
5-chloro-4-cyclohexyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
CID 141379278
4-(4-methyl-5a,6,7,8,9,10-hexahydrocyclohepta[b][1]benzofuran-10a-yl)phenol
CID 67100965
5-methylspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclohexane]-2-carboxylic acid
CID 115057106
1-(4-methyl-1,3-benzodioxol-2-yl)ethanone
CID 66981012
1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 54000558
9-(2-methylphenyl)bicyclo[3.3.1]nonan-9-ol
CID 10878971
ethane;2,3,3,7-tetramethyl-2H-1-benzofuran
CID 91295864
1-cyclohexyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792622

Frequently Asked Questions

What is the IUPAC name of 4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid?
The IUPAC name of 4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid (CID 72545441) is 4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid.
What is the SMILES notation for 4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid?
The canonical SMILES for 4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid is Cc1cccc2c1OC(C(=O)O)OC2(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid?
The InChIKey is YFKGJAVKSKZPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-15-9-8-14-18-19(15)25-21(20(23)24)26-22(18,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h8-9,14,16-17,21H,2-7,10-13H2,1H3,(H,23,24).
What are the key properties of 4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid?
4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 72545441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).