1-[ethyl(propyl)phosphoryl]oxybutane

C9H21O2P — CID 54386826

IUPAC1-[ethyl(propyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CC)CCC
InChIInChI=1S/C9H21O2P/c1-4-7-8-11-12(10,6-3)9-5-2/h4-9H2,1-3H3
InChIKeyVDVKRNWRLVTLBU-UHFFFAOYSA-N
MW192.24 g/mol
LogP3.51
Rot. Bonds7

About 1-[ethyl(propyl)phosphoryl]oxybutane

1-[ethyl(propyl)phosphoryl]oxybutane (PubChem CID 54386826) has the molecular formula C9H21O2P and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-[ethyl(propyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[ethyl(propyl)phosphoryl]oxybutane
PubChem CID54386826
Molecular FormulaC9H21O2P
Molecular Weight192.24 g/mol
Exact Mass192.13
IUPAC Name1-[ethyl(propyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CC)CCC
InChIInChI=1S/C9H21O2P/c1-4-7-8-11-12(10,6-3)9-5-2/h4-9H2,1-3H3
InChIKeyVDVKRNWRLVTLBU-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 53.51
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-[ethyl(propyl)phosphoryl]oxybutane?
The IUPAC name of 1-[ethyl(propyl)phosphoryl]oxybutane (CID 54386826) is 1-[ethyl(propyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[ethyl(propyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[ethyl(propyl)phosphoryl]oxybutane is CCCCOP(=O)(CC)CCC.
What is the InChIKey of 1-[ethyl(propyl)phosphoryl]oxybutane?
The InChIKey is VDVKRNWRLVTLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O2P/c1-4-7-8-11-12(10,6-3)9-5-2/h4-9H2,1-3H3.
What are the key properties of 1-[ethyl(propyl)phosphoryl]oxybutane?
1-[ethyl(propyl)phosphoryl]oxybutane has a molecular weight of 192.24 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(propyl)phosphoryl]oxybutane is sourced from PubChem (CID 54386826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).