3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide

C9H15OP — CID 89358710

IUPAC3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESC=C(C)CP1(=O)CC=C(C)C1
InChIInChI=1S/C9H15OP/c1-8(2)6-11(10)5-4-9(3)7-11/h4H,1,5-7H2,2-3H3
InChIKeyXVGHMLFPLSAACJ-UHFFFAOYSA-N
MW170.19 g/mol
LogP2.89
Rot. Bonds2

About 3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide

3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide (PubChem CID 89358710) has the molecular formula C9H15OP and a molecular weight of 170.19 g/mol. Its IUPAC name is 3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide
PubChem CID89358710
Molecular FormulaC9H15OP
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESC=C(C)CP1(=O)CC=C(C)C1
InChIInChI=1S/C9H15OP/c1-8(2)6-11(10)5-4-9(3)7-11/h4H,1,5-7H2,2-3H3
InChIKeyXVGHMLFPLSAACJ-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide?
The IUPAC name of 3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide (CID 89358710) is 3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide.
What is the SMILES notation for 3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide?
The canonical SMILES for 3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide is C=C(C)CP1(=O)CC=C(C)C1.
What is the InChIKey of 3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide?
The InChIKey is XVGHMLFPLSAACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15OP/c1-8(2)6-11(10)5-4-9(3)7-11/h4H,1,5-7H2,2-3H3.
What are the key properties of 3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide?
3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide has a molecular weight of 170.19 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylprop-2-enyl)-2,5-dihydro-1λ5-phosphole 1-oxide is sourced from PubChem (CID 89358710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).