1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide

C13H19OP — CID 69244855

IUPAC1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCCC1(P2(=O)CC=C(C)C2)C=CC=CC1
InChIInChI=1S/C13H19OP/c1-3-13(8-5-4-6-9-13)15(14)10-7-12(2)11-15/h4-8H,3,9-11H2,1-2H3
InChIKeyHCRICACLWJQXFI-UHFFFAOYSA-N
MW222.27 g/mol
LogP3.97
Rot. Bonds2

About 1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide

1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide (PubChem CID 69244855) has the molecular formula C13H19OP and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide
PubChem CID69244855
Molecular FormulaC13H19OP
Molecular Weight222.27 g/mol
Exact Mass222.12
IUPAC Name1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCCC1(P2(=O)CC=C(C)C2)C=CC=CC1
InChIInChI=1S/C13H19OP/c1-3-13(8-5-4-6-9-13)15(14)10-7-12(2)11-15/h4-8H,3,9-11H2,1-2H3
InChIKeyHCRICACLWJQXFI-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 53.97
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 1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The IUPAC name of 1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide (CID 69244855) is 1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide.
What is the SMILES notation for 1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The canonical SMILES for 1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide is CCC1(P2(=O)CC=C(C)C2)C=CC=CC1.
What is the InChIKey of 1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The InChIKey is HCRICACLWJQXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19OP/c1-3-13(8-5-4-6-9-13)15(14)10-7-12(2)11-15/h4-8H,3,9-11H2,1-2H3.
What are the key properties of 1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide?
1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide has a molecular weight of 222.27 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide is sourced from PubChem (CID 69244855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).