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

C18H17O2P — CID 139231827

IUPAC6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCCC(C)=C=CP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C18H17O2P/c1-3-14(2)12-13-21(19)18-11-7-5-9-16(18)15-8-4-6-10-17(15)20-21/h4-11,13H,3H2,1-2H3
InChIKeyMUKRNLVGGWSGAS-UHFFFAOYSA-N
MW296.31 g/mol
LogP5.12
Rot. Bonds2

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

6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 139231827) has the molecular formula C18H17O2P and a molecular weight of 296.31 g/mol. Its IUPAC name is 6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID139231827
Molecular FormulaC18H17O2P
Molecular Weight296.31 g/mol
Exact Mass296.10
IUPAC Name6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCCC(C)=C=CP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C18H17O2P/c1-3-14(2)12-13-21(19)18-11-7-5-9-16(18)15-8-4-6-10-17(15)20-21/h4-11,13H,3H2,1-2H3
InChIKeyMUKRNLVGGWSGAS-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.31
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-dimethylhexa-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 139231830
6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 71018079
2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 20662902
1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
CID 155313188
6-prop-2-ynylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 174185485
6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 130416777
6-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide;1,4-xylene
CID 158354295
CID 157451486
CID 157451486
6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 90446218
ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
CID 159602454
6-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)sulfonylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 155351564
2,2-dimethyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 14686892

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 139231827) is 6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide is CCC(C)=C=CP1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is MUKRNLVGGWSGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17O2P/c1-3-14(2)12-13-21(19)18-11-7-5-9-16(18)15-8-4-6-10-17(15)20-21/h4-11,13H,3H2,1-2H3.
What are the key properties of 6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide?
6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 296.31 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylpenta-1,2-dienyl)benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 139231827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).