6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide

C18H21O2P — CID 58986432

IUPAC6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCC(C)(C)CCP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C18H21O2P/c1-18(2,3)12-13-21(19)17-11-7-5-9-15(17)14-8-4-6-10-16(14)20-21/h4-11H,12-13H2,1-3H3
InChIKeyKVBJKOODVCQCAL-UHFFFAOYSA-N
MW300.34 g/mol
LogP5.09
Rot. Bonds2

About 6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide

6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 58986432) has the molecular formula C18H21O2P and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID58986432
Molecular FormulaC18H21O2P
Molecular Weight300.34 g/mol
Exact Mass300.13
IUPAC Name6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCC(C)(C)CCP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C18H21O2P/c1-18(2,3)12-13-21(19)17-11-7-5-9-15(17)14-8-4-6-10-16(14)20-21/h4-11H,12-13H2,1-3H3
InChIKeyKVBJKOODVCQCAL-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.34
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 58986432) is 6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide is CC(C)(C)CCP1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is KVBJKOODVCQCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O2P/c1-18(2,3)12-13-21(19)17-11-7-5-9-15(17)14-8-4-6-10-16(14)20-21/h4-11H,12-13H2,1-3H3.
What are the key properties of 6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 300.34 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 58986432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).