6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide

C20H21O2P — CID 139231830

IUPAC6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCC(=C=CP1(=O)Oc2ccccc2-c2ccccc21)CC(C)C
InChIInChI=1S/C20H21O2P/c1-15(2)14-16(3)12-13-23(21)20-11-7-5-9-18(20)17-8-4-6-10-19(17)22-23/h4-11,13,15H,14H2,1-3H3
InChIKeyYULHOMAUFXGLLK-UHFFFAOYSA-N
MW324.36 g/mol
LogP5.75
Rot. Bonds3

About 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide

6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 139231830) has the molecular formula C20H21O2P and a molecular weight of 324.36 g/mol. Its IUPAC name is 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID139231830
Molecular FormulaC20H21O2P
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCC(=C=CP1(=O)Oc2ccccc2-c2ccccc21)CC(C)C
InChIInChI=1S/C20H21O2P/c1-15(2)14-16(3)12-13-23(21)20-11-7-5-9-18(20)17-8-4-6-10-19(17)22-23/h4-11,13,15H,14H2,1-3H3
InChIKeyYULHOMAUFXGLLK-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.36
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide with MolForge

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Related Compounds

6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 139231827
2,2-dimethyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 14686892
2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 20662902
6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 71018079
6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione
CID 142563894
CID 157451486
CID 157451486
(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid
CID 86312699
8-butan-2-yl-6-hydroxybenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 19595737
2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 6454648
N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine
CID 146515346
ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
CID 159602454
6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 58986432

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 139231830) is 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide is CC(=C=CP1(=O)Oc2ccccc2-c2ccccc21)CC(C)C.
What is the InChIKey of 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is YULHOMAUFXGLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21O2P/c1-15(2)14-16(3)12-13-23(21)20-11-7-5-9-18(20)17-8-4-6-10-19(17)22-23/h4-11,13,15H,14H2,1-3H3.
What are the key properties of 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 324.36 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 139231830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).