3-methylpent-1-yn-3-yl phosphoroso carbonate

C7H9O4P — CID 154976073

IUPAC3-methylpent-1-yn-3-yl phosphoroso carbonate
SMILESC#CC(C)(CC)OC(=O)OP=O
InChIInChI=1S/C7H9O4P/c1-4-7(3,5-2)10-6(8)11-12-9/h1H,5H2,2-3H3
InChIKeyIPLYZWQPDSQLAG-UHFFFAOYSA-N
MW188.12 g/mol
LogP2.15
Rot. Bonds3

About 3-methylpent-1-yn-3-yl phosphoroso carbonate

3-methylpent-1-yn-3-yl phosphoroso carbonate (PubChem CID 154976073) has the molecular formula C7H9O4P and a molecular weight of 188.12 g/mol. Its IUPAC name is 3-methylpent-1-yn-3-yl phosphoroso carbonate.

Molecular Properties

Compound Name3-methylpent-1-yn-3-yl phosphoroso carbonate
PubChem CID154976073
Molecular FormulaC7H9O4P
Molecular Weight188.12 g/mol
Exact Mass188.02
IUPAC Name3-methylpent-1-yn-3-yl phosphoroso carbonate
SMILESC#CC(C)(CC)OC(=O)OP=O
InChIInChI=1S/C7H9O4P/c1-4-7(3,5-2)10-6(8)11-12-9/h1H,5H2,2-3H3
InChIKeyIPLYZWQPDSQLAG-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methylpent-1-yn-3-yl phosphoroso carbonate?
The IUPAC name of 3-methylpent-1-yn-3-yl phosphoroso carbonate (CID 154976073) is 3-methylpent-1-yn-3-yl phosphoroso carbonate.
What is the SMILES notation for 3-methylpent-1-yn-3-yl phosphoroso carbonate?
The canonical SMILES for 3-methylpent-1-yn-3-yl phosphoroso carbonate is C#CC(C)(CC)OC(=O)OP=O.
What is the InChIKey of 3-methylpent-1-yn-3-yl phosphoroso carbonate?
The InChIKey is IPLYZWQPDSQLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O4P/c1-4-7(3,5-2)10-6(8)11-12-9/h1H,5H2,2-3H3.
What are the key properties of 3-methylpent-1-yn-3-yl phosphoroso carbonate?
3-methylpent-1-yn-3-yl phosphoroso carbonate has a molecular weight of 188.12 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-1-yn-3-yl phosphoroso carbonate is sourced from PubChem (CID 154976073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).