1-[methyl(2-methylpropyl)phosphoryl]oxybutane

C9H21O2P — CID 54263678

IUPAC1-[methyl(2-methylpropyl)phosphoryl]oxybutane
SMILESCCCCOP(C)(=O)CC(C)C
InChIInChI=1S/C9H21O2P/c1-5-6-7-11-12(4,10)8-9(2)3/h9H,5-8H2,1-4H3
InChIKeyRFGKEASUUPIDRG-UHFFFAOYSA-N
MW192.24 g/mol
LogP3.37
Rot. Bonds6

About 1-[methyl(2-methylpropyl)phosphoryl]oxybutane

1-[methyl(2-methylpropyl)phosphoryl]oxybutane (PubChem CID 54263678) has the molecular formula C9H21O2P and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-[methyl(2-methylpropyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[methyl(2-methylpropyl)phosphoryl]oxybutane
PubChem CID54263678
Molecular FormulaC9H21O2P
Molecular Weight192.24 g/mol
Exact Mass192.13
IUPAC Name1-[methyl(2-methylpropyl)phosphoryl]oxybutane
SMILESCCCCOP(C)(=O)CC(C)C
InChIInChI=1S/C9H21O2P/c1-5-6-7-11-12(4,10)8-9(2)3/h9H,5-8H2,1-4H3
InChIKeyRFGKEASUUPIDRG-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(2-methylpropyl)phosphoryl]oxybutane?
The IUPAC name of 1-[methyl(2-methylpropyl)phosphoryl]oxybutane (CID 54263678) is 1-[methyl(2-methylpropyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[methyl(2-methylpropyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[methyl(2-methylpropyl)phosphoryl]oxybutane is CCCCOP(C)(=O)CC(C)C.
What is the InChIKey of 1-[methyl(2-methylpropyl)phosphoryl]oxybutane?
The InChIKey is RFGKEASUUPIDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O2P/c1-5-6-7-11-12(4,10)8-9(2)3/h9H,5-8H2,1-4H3.
What are the key properties of 1-[methyl(2-methylpropyl)phosphoryl]oxybutane?
1-[methyl(2-methylpropyl)phosphoryl]oxybutane has a molecular weight of 192.24 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(2-methylpropyl)phosphoryl]oxybutane is sourced from PubChem (CID 54263678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).