butyl 4-diethoxyphosphorylbutanoate

C12H25O5P — CID 90341403

IUPACbutyl 4-diethoxyphosphorylbutanoate
SMILESCCCCOC(=O)CCCP(=O)(OCC)OCC
InChIInChI=1S/C12H25O5P/c1-4-7-10-15-12(13)9-8-11-18(14,16-5-2)17-6-3/h4-11H2,1-3H3
InChIKeyADUKIVGPKBGJMG-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.38
Rot. Bonds11

About butyl 4-diethoxyphosphorylbutanoate

butyl 4-diethoxyphosphorylbutanoate (PubChem CID 90341403) has the molecular formula C12H25O5P and a molecular weight of 280.30 g/mol. Its IUPAC name is butyl 4-diethoxyphosphorylbutanoate.

Molecular Properties

Compound Namebutyl 4-diethoxyphosphorylbutanoate
PubChem CID90341403
Molecular FormulaC12H25O5P
Molecular Weight280.30 g/mol
Exact Mass280.14
IUPAC Namebutyl 4-diethoxyphosphorylbutanoate
SMILESCCCCOC(=O)CCCP(=O)(OCC)OCC
InChIInChI=1S/C12H25O5P/c1-4-7-10-15-12(13)9-8-11-18(14,16-5-2)17-6-3/h4-11H2,1-3H3
InChIKeyADUKIVGPKBGJMG-UHFFFAOYSA-N
XLogP3.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.38
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'}

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Related Compounds

ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
butyl 4-diethoxyphosphoryloxybutanoate
CID 169311799
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
4-diethoxyphosphorylbutanehydrazide
CID 156632548
ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
CID 131843980
dibutyl heptadecanedioate
CID 87117348
butyl 3-[butoxy(methoxy)phosphoryl]propanoate
CID 175431818
(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
decyl 2-diethoxyphosphorylacetate
CID 87375988
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl dodecanoate;stannane
CID 173127459

Frequently Asked Questions

What is the IUPAC name of butyl 4-diethoxyphosphorylbutanoate?
The IUPAC name of butyl 4-diethoxyphosphorylbutanoate (CID 90341403) is butyl 4-diethoxyphosphorylbutanoate.
What is the SMILES notation for butyl 4-diethoxyphosphorylbutanoate?
The canonical SMILES for butyl 4-diethoxyphosphorylbutanoate is CCCCOC(=O)CCCP(=O)(OCC)OCC.
What is the InChIKey of butyl 4-diethoxyphosphorylbutanoate?
The InChIKey is ADUKIVGPKBGJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O5P/c1-4-7-10-15-12(13)9-8-11-18(14,16-5-2)17-6-3/h4-11H2,1-3H3.
What are the key properties of butyl 4-diethoxyphosphorylbutanoate?
butyl 4-diethoxyphosphorylbutanoate has a molecular weight of 280.30 g/mol, XLogP of 3.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-diethoxyphosphorylbutanoate is sourced from PubChem (CID 90341403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).