3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide

C8H11OP — CID 21451194

IUPAC3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCC#CP1(=O)CC=C(C)C1
InChIInChI=1S/C8H11OP/c1-3-5-10(9)6-4-8(2)7-10/h4H,6-7H2,1-2H3
InChIKeyUTHDCBSKLUKSTG-UHFFFAOYSA-N
MW154.15 g/mol
LogP2.29
Rot. Bonds

About 3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide

3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide (PubChem CID 21451194) has the molecular formula C8H11OP and a molecular weight of 154.15 g/mol. Its IUPAC name is 3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide
PubChem CID21451194
Molecular FormulaC8H11OP
Molecular Weight154.15 g/mol
Exact Mass154.05
IUPAC Name3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCC#CP1(=O)CC=C(C)C1
InChIInChI=1S/C8H11OP/c1-3-5-10(9)6-4-8(2)7-10/h4H,6-7H2,1-2H3
InChIKeyUTHDCBSKLUKSTG-UHFFFAOYSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 52.29
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The IUPAC name of 3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide (CID 21451194) is 3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide.
What is the SMILES notation for 3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The canonical SMILES for 3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide is CC#CP1(=O)CC=C(C)C1.
What is the InChIKey of 3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The InChIKey is UTHDCBSKLUKSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11OP/c1-3-5-10(9)6-4-8(2)7-10/h4H,6-7H2,1-2H3.
What are the key properties of 3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide?
3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide has a molecular weight of 154.15 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-1-ynyl-2,5-dihydro-1λ5-phosphole 1-oxide is sourced from PubChem (CID 21451194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).