2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine

C23H38O2 — CID 70862013

IUPAC2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine
SMILESCCCCCc1cc(OC(C)(C)CC)c2c(c1)OC(C)(C)CC(C)C2
InChIInChI=1S/C23H38O2/c1-8-10-11-12-18-14-20(24-22(4,5)9-2)19-13-17(3)16-23(6,7)25-21(19)15-18/h14-15,17H,8-13,16H2,1-7H3
InChIKeyCNNXJFRKTMLXFB-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.73
Rot. Bonds7

About 2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine

2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine (PubChem CID 70862013) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine.

Molecular Properties

Compound Name2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine
PubChem CID70862013
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine
SMILESCCCCCc1cc(OC(C)(C)CC)c2c(c1)OC(C)(C)CC(C)C2
InChIInChI=1S/C23H38O2/c1-8-10-11-12-18-14-20(24-22(4,5)9-2)19-13-17(3)16-23(6,7)25-21(19)15-18/h14-15,17H,8-13,16H2,1-7H3
InChIKeyCNNXJFRKTMLXFB-UHFFFAOYSA-N
XLogP6.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine?
The IUPAC name of 2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine (CID 70862013) is 2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine.
What is the SMILES notation for 2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine?
The canonical SMILES for 2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine is CCCCCc1cc(OC(C)(C)CC)c2c(c1)OC(C)(C)CC(C)C2.
What is the InChIKey of 2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine?
The InChIKey is CNNXJFRKTMLXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-8-10-11-12-18-14-20(24-22(4,5)9-2)19-13-17(3)16-23(6,7)25-21(19)15-18/h14-15,17H,8-13,16H2,1-7H3.
What are the key properties of 2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine?
2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine has a molecular weight of 346.56 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-(2-methylbutan-2-yloxy)-8-pentyl-4,5-dihydro-3H-1-benzoxepine is sourced from PubChem (CID 70862013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).