1-(2-butoxyethoxy)propan-2-yl phosphate

C9H19O6P-2 — CID 21118816

IUPAC1-(2-butoxyethoxy)propan-2-yl phosphate
SMILESCCCCOCCOCC(C)OP(=O)([O-])[O-]
InChIInChI=1S/C9H21O6P/c1-3-4-5-13-6-7-14-8-9(2)15-16(10,11)12/h9H,3-8H2,1-2H3,(H2,10,11,12)/p-2
InChIKeyOWRCLXNYWBYXJP-UHFFFAOYSA-L
MW254.22 g/mol
LogP0.05
Rot. Bonds10

About 1-(2-butoxyethoxy)propan-2-yl phosphate

1-(2-butoxyethoxy)propan-2-yl phosphate (PubChem CID 21118816) has the molecular formula C9H19O6P-2 and a molecular weight of 254.22 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)propan-2-yl phosphate.

Molecular Properties

Compound Name1-(2-butoxyethoxy)propan-2-yl phosphate
PubChem CID21118816
Molecular FormulaC9H19O6P-2
Molecular Weight254.22 g/mol
Exact Mass254.09
IUPAC Name1-(2-butoxyethoxy)propan-2-yl phosphate
SMILESCCCCOCCOCC(C)OP(=O)([O-])[O-]
InChIInChI=1S/C9H21O6P/c1-3-4-5-13-6-7-14-8-9(2)15-16(10,11)12/h9H,3-8H2,1-2H3,(H2,10,11,12)/p-2
InChIKeyOWRCLXNYWBYXJP-UHFFFAOYSA-L
XLogP0.05
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-butoxyethoxy)propan-2-yl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)propan-2-yl phosphate?
The IUPAC name of 1-(2-butoxyethoxy)propan-2-yl phosphate (CID 21118816) is 1-(2-butoxyethoxy)propan-2-yl phosphate.
What is the SMILES notation for 1-(2-butoxyethoxy)propan-2-yl phosphate?
The canonical SMILES for 1-(2-butoxyethoxy)propan-2-yl phosphate is CCCCOCCOCC(C)OP(=O)([O-])[O-].
What is the InChIKey of 1-(2-butoxyethoxy)propan-2-yl phosphate?
The InChIKey is OWRCLXNYWBYXJP-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H21O6P/c1-3-4-5-13-6-7-14-8-9(2)15-16(10,11)12/h9H,3-8H2,1-2H3,(H2,10,11,12)/p-2.
What are the key properties of 1-(2-butoxyethoxy)propan-2-yl phosphate?
1-(2-butoxyethoxy)propan-2-yl phosphate has a molecular weight of 254.22 g/mol, XLogP of 0.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)propan-2-yl phosphate is sourced from PubChem (CID 21118816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).