6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide

C18H21O2P — CID 130416777

IUPAC6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCCCC(CC)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C18H21O2P/c1-3-9-14(4-2)21(19)18-13-8-6-11-16(18)15-10-5-7-12-17(15)20-21/h5-8,10-14H,3-4,9H2,1-2H3
InChIKeyKTDXAUQJUCXGQB-UHFFFAOYSA-N
MW300.34 g/mol
LogP5.23
Rot. Bonds4

About 6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide

6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 130416777) has the molecular formula C18H21O2P and a molecular weight of 300.34 g/mol. Its IUPAC name is 6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID130416777
Molecular FormulaC18H21O2P
Molecular Weight300.34 g/mol
Exact Mass300.13
IUPAC Name6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCCCC(CC)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C18H21O2P/c1-3-9-14(4-2)21(19)18-13-8-6-11-16(18)15-10-5-7-12-17(15)20-21/h5-8,10-14H,3-4,9H2,1-2H3
InChIKeyKTDXAUQJUCXGQB-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.34
LogP ≤ 55.23
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-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide (CID 130416777) is 6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide is CCCC(CC)P1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is KTDXAUQJUCXGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O2P/c1-3-9-14(4-2)21(19)18-13-8-6-11-16(18)15-10-5-7-12-17(15)20-21/h5-8,10-14H,3-4,9H2,1-2H3.
What are the key properties of 6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 300.34 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 130416777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).