2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde

C19H20O2 — CID 10356324

IUPAC2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
SMILESCC(C)(C)c1ccc2c(c1)C(C=O)c1ccccc1CO2
InChIInChI=1S/C19H20O2/c1-19(2,3)14-8-9-18-16(10-14)17(11-20)15-7-5-4-6-13(15)12-21-18/h4-11,17H,12H2,1-3H3
InChIKeyVMJKGGARZFYGHS-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.21
Rot. Bonds1

About 2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde

2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde (PubChem CID 10356324) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde.

Molecular Properties

Compound Name2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
PubChem CID10356324
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
SMILESCC(C)(C)c1ccc2c(c1)C(C=O)c1ccccc1CO2
InChIInChI=1S/C19H20O2/c1-19(2,3)14-8-9-18-16(10-14)17(11-20)15-7-5-4-6-13(15)12-21-18/h4-11,17H,12H2,1-3H3
InChIKeyVMJKGGARZFYGHS-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
The IUPAC name of 2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde (CID 10356324) is 2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde.
What is the SMILES notation for 2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
The canonical SMILES for 2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde is CC(C)(C)c1ccc2c(c1)C(C=O)c1ccccc1CO2.
What is the InChIKey of 2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
The InChIKey is VMJKGGARZFYGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-19(2,3)14-8-9-18-16(10-14)17(11-20)15-7-5-4-6-13(15)12-21-18/h4-11,17H,12H2,1-3H3.
What are the key properties of 2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde has a molecular weight of 280.37 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde is sourced from PubChem (CID 10356324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).