4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine

C22H32O3 — CID 141379287

IUPAC4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine
SMILESCOc1cc(C)c2c(c1)OCOC2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H32O3/c1-16-13-19(23-2)14-20-21(16)22(25-15-24-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13-14,17-18H,3-12,15H2,1-2H3
InChIKeyLNCFXFWQBYNKBT-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.73
Rot. Bonds3

About 4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine

4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine (PubChem CID 141379287) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine.

Molecular Properties

Compound Name4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine
PubChem CID141379287
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine
SMILESCOc1cc(C)c2c(c1)OCOC2(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H32O3/c1-16-13-19(23-2)14-20-21(16)22(25-15-24-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13-14,17-18H,3-12,15H2,1-2H3
InChIKeyLNCFXFWQBYNKBT-UHFFFAOYSA-N
XLogP5.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine?
The IUPAC name of 4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine (CID 141379287) is 4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine.
What is the SMILES notation for 4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine?
The canonical SMILES for 4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine is COc1cc(C)c2c(c1)OCOC2(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine?
The InChIKey is LNCFXFWQBYNKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-16-13-19(23-2)14-20-21(16)22(25-15-24-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h13-14,17-18H,3-12,15H2,1-2H3.
What are the key properties of 4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine?
4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine has a molecular weight of 344.50 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dicyclohexyl-7-methoxy-5-methyl-1,3-benzodioxine is sourced from PubChem (CID 141379287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).