dibutoxyphosphorylmethanediol

C9H21O5P — CID 87672065

IUPACdibutoxyphosphorylmethanediol
SMILESCCCCOP(=O)(OCCCC)C(O)O
InChIInChI=1S/C9H21O5P/c1-3-5-7-13-15(12,9(10)11)14-8-6-4-2/h9-11H,3-8H2,1-2H3
InChIKeyOBQSYICYRYXIND-UHFFFAOYSA-N
MW240.24 g/mol
LogP2.08
Rot. Bonds9

About dibutoxyphosphorylmethanediol

dibutoxyphosphorylmethanediol (PubChem CID 87672065) has the molecular formula C9H21O5P and a molecular weight of 240.24 g/mol. Its IUPAC name is dibutoxyphosphorylmethanediol.

Molecular Properties

Compound Namedibutoxyphosphorylmethanediol
PubChem CID87672065
Molecular FormulaC9H21O5P
Molecular Weight240.24 g/mol
Exact Mass240.11
IUPAC Namedibutoxyphosphorylmethanediol
SMILESCCCCOP(=O)(OCCCC)C(O)O
InChIInChI=1S/C9H21O5P/c1-3-5-7-13-15(12,9(10)11)14-8-6-4-2/h9-11H,3-8H2,1-2H3
InChIKeyOBQSYICYRYXIND-UHFFFAOYSA-N
XLogP2.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[butoxy(propan-2-yl)phosphoryl]oxybutane
CID 580343
2-amino-1-dibutoxyphosphoryl-4-methylpentan-1-ol
CID 85265774
1,1-bis(dibutoxyphosphoryl)-N,N-dimethylmethanamine
CID 14512426
dibutyl hydrogen phosphate
CID 158586372
dibutyl phosphate;tetramethylphosphanium
CID 87474476
propane-1,2,3-triol;tributyl phosphate
CID 162064877
azane;butyl dihydrogen phosphate
CID 173333807
butyl 3-hydroxybutyl hydrogen phosphate
CID 71322607
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
terbium;tributyl phosphate
CID 90187591
ethyl 3-dibutoxyphosphorylbutanoate
CID 172832682

Frequently Asked Questions

What is the IUPAC name of dibutoxyphosphorylmethanediol?
The IUPAC name of dibutoxyphosphorylmethanediol (CID 87672065) is dibutoxyphosphorylmethanediol.
What is the SMILES notation for dibutoxyphosphorylmethanediol?
The canonical SMILES for dibutoxyphosphorylmethanediol is CCCCOP(=O)(OCCCC)C(O)O.
What is the InChIKey of dibutoxyphosphorylmethanediol?
The InChIKey is OBQSYICYRYXIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O5P/c1-3-5-7-13-15(12,9(10)11)14-8-6-4-2/h9-11H,3-8H2,1-2H3.
What are the key properties of dibutoxyphosphorylmethanediol?
dibutoxyphosphorylmethanediol has a molecular weight of 240.24 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxyphosphorylmethanediol is sourced from PubChem (CID 87672065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).