3-dibutoxyphosphorylpropyl acetate

C13H27O5P — CID 13088440

IUPAC3-dibutoxyphosphorylpropyl acetate
SMILESCCCCOP(=O)(CCCOC(C)=O)OCCCC
InChIInChI=1S/C13H27O5P/c1-4-6-10-17-19(15,18-11-7-5-2)12-8-9-16-13(3)14/h4-12H2,1-3H3
InChIKeyPGGIXPOXFAFKPW-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.77
Rot. Bonds12

About 3-dibutoxyphosphorylpropyl acetate

3-dibutoxyphosphorylpropyl acetate (PubChem CID 13088440) has the molecular formula C13H27O5P and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-dibutoxyphosphorylpropyl acetate.

Molecular Properties

Compound Name3-dibutoxyphosphorylpropyl acetate
PubChem CID13088440
Molecular FormulaC13H27O5P
Molecular Weight294.33 g/mol
Exact Mass294.16
IUPAC Name3-dibutoxyphosphorylpropyl acetate
SMILESCCCCOP(=O)(CCCOC(C)=O)OCCCC
InChIInChI=1S/C13H27O5P/c1-4-6-10-17-19(15,18-11-7-5-2)12-8-9-16-13(3)14/h4-12H2,1-3H3
InChIKeyPGGIXPOXFAFKPW-UHFFFAOYSA-N
XLogP3.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-dibutoxyphosphorylpropyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945
1-dibutoxyphosphoryloctacosane
CID 141204672
acetic acid;butyl acetate
CID 158450873
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
butyl acetate;1,1,1,2,2,2-hexachloroethane
CID 175016872
1-dioctoxyphosphoryldecane
CID 141369437
acetic acid;butyl acetate;ethanol
CID 158061279
3-acetyloxypropylphosphonic acid
CID 21412700
1-didecoxyphosphoryltetradecane
CID 151616748
butane-1,4-diol;butyl acetate
CID 87703873

Frequently Asked Questions

What is the IUPAC name of 3-dibutoxyphosphorylpropyl acetate?
The IUPAC name of 3-dibutoxyphosphorylpropyl acetate (CID 13088440) is 3-dibutoxyphosphorylpropyl acetate.
What is the SMILES notation for 3-dibutoxyphosphorylpropyl acetate?
The canonical SMILES for 3-dibutoxyphosphorylpropyl acetate is CCCCOP(=O)(CCCOC(C)=O)OCCCC.
What is the InChIKey of 3-dibutoxyphosphorylpropyl acetate?
The InChIKey is PGGIXPOXFAFKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O5P/c1-4-6-10-17-19(15,18-11-7-5-2)12-8-9-16-13(3)14/h4-12H2,1-3H3.
What are the key properties of 3-dibutoxyphosphorylpropyl acetate?
3-dibutoxyphosphorylpropyl acetate has a molecular weight of 294.33 g/mol, XLogP of 3.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibutoxyphosphorylpropyl acetate is sourced from PubChem (CID 13088440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).