butyl 4-diethoxyphosphoryloxybutanoate

C12H25O6P — CID 169311799

IUPACbutyl 4-diethoxyphosphoryloxybutanoate
SMILESCCCCOC(=O)CCCOP(=O)(OCC)OCC
InChIInChI=1S/C12H25O6P/c1-4-7-10-15-12(13)9-8-11-18-19(14,16-5-2)17-6-3/h4-11H2,1-3H3
InChIKeyIAZNVQSUXWNFPU-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.31
Rot. Bonds12

About butyl 4-diethoxyphosphoryloxybutanoate

butyl 4-diethoxyphosphoryloxybutanoate (PubChem CID 169311799) has the molecular formula C12H25O6P and a molecular weight of 296.30 g/mol. Its IUPAC name is butyl 4-diethoxyphosphoryloxybutanoate.

Molecular Properties

Compound Namebutyl 4-diethoxyphosphoryloxybutanoate
PubChem CID169311799
Molecular FormulaC12H25O6P
Molecular Weight296.30 g/mol
Exact Mass296.14
IUPAC Namebutyl 4-diethoxyphosphoryloxybutanoate
SMILESCCCCOC(=O)CCCOP(=O)(OCC)OCC
InChIInChI=1S/C12H25O6P/c1-4-7-10-15-12(13)9-8-11-18-19(14,16-5-2)17-6-3/h4-11H2,1-3H3
InChIKeyIAZNVQSUXWNFPU-UHFFFAOYSA-N
XLogP3.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.31
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'}

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Related Compounds

butyl 4-diethoxyphosphorylbutanoate
CID 90341403
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
dibutyl heptadecanedioate
CID 87117348
nonyl 8-[9-di(nonoxy)phosphoryloxynonyl-ethylamino]octanoate
CID 170369278
10-[hydroxy(10-pentanoyloxydecoxy)phosphoryl]oxydecyl pentanoate
CID 139925196
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
4-phosphonooxybutyl tetradecanoate
CID 15175669

Frequently Asked Questions

What is the IUPAC name of butyl 4-diethoxyphosphoryloxybutanoate?
The IUPAC name of butyl 4-diethoxyphosphoryloxybutanoate (CID 169311799) is butyl 4-diethoxyphosphoryloxybutanoate.
What is the SMILES notation for butyl 4-diethoxyphosphoryloxybutanoate?
The canonical SMILES for butyl 4-diethoxyphosphoryloxybutanoate is CCCCOC(=O)CCCOP(=O)(OCC)OCC.
What is the InChIKey of butyl 4-diethoxyphosphoryloxybutanoate?
The InChIKey is IAZNVQSUXWNFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O6P/c1-4-7-10-15-12(13)9-8-11-18-19(14,16-5-2)17-6-3/h4-11H2,1-3H3.
What are the key properties of butyl 4-diethoxyphosphoryloxybutanoate?
butyl 4-diethoxyphosphoryloxybutanoate has a molecular weight of 296.30 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-diethoxyphosphoryloxybutanoate is sourced from PubChem (CID 169311799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).