butyl 2-dipropoxyphosphorylacetate

C12H25O5P — CID 90341497

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

About butyl 2-dipropoxyphosphorylacetate

butyl 2-dipropoxyphosphorylacetate (PubChem CID 90341497) has the molecular formula C12H25O5P and a molecular weight of 280.30 g/mol. Its IUPAC name is butyl 2-dipropoxyphosphorylacetate.

Molecular Properties

Compound Namebutyl 2-dipropoxyphosphorylacetate
PubChem CID90341497
Molecular FormulaC12H25O5P
Molecular Weight280.30 g/mol
Exact Mass280.14
IUPAC Namebutyl 2-dipropoxyphosphorylacetate
SMILESCCCCOC(=O)CP(=O)(OCCC)OCCC
InChIInChI=1S/C12H25O5P/c1-4-7-10-15-12(13)11-18(14,16-8-5-2)17-9-6-3/h4-11H2,1-3H3
InChIKeyUVQIWTPSFCJOBM-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

dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate
CID 87327786
ethyl 2-[butoxy(ethoxy)phosphoryl]acetate
CID 87358827
decyl 2-diethoxyphosphorylacetate
CID 87375988
(2-butoxy-2-oxoethyl)-ethylphosphinic acid
CID 141259746
butyl 3-[butoxy(methoxy)phosphoryl]propanoate
CID 175431818
15-oxopentadecyl 2-diethoxyphosphorylacetate
CID 101499062
butyl 4-diethoxyphosphorylbutanoate
CID 90341403
ethyl 2-diethoxyphosphorylacetate
CID 10911236
butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate
CID 86583954
3-dibutoxyphosphorylpropyl acetate
CID 13088440
1-didecoxyphosphorylpropan-2-one
CID 176899433
2-dioctoxyphosphorylacetic acid
CID 121493906

Frequently Asked Questions

What is the IUPAC name of butyl 2-dipropoxyphosphorylacetate?
The IUPAC name of butyl 2-dipropoxyphosphorylacetate (CID 90341497) is butyl 2-dipropoxyphosphorylacetate.
What is the SMILES notation for butyl 2-dipropoxyphosphorylacetate?
The canonical SMILES for butyl 2-dipropoxyphosphorylacetate is CCCCOC(=O)CP(=O)(OCCC)OCCC.
What is the InChIKey of butyl 2-dipropoxyphosphorylacetate?
The InChIKey is UVQIWTPSFCJOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O5P/c1-4-7-10-15-12(13)11-18(14,16-8-5-2)17-9-6-3/h4-11H2,1-3H3.
What are the key properties of butyl 2-dipropoxyphosphorylacetate?
butyl 2-dipropoxyphosphorylacetate 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 2-dipropoxyphosphorylacetate is sourced from PubChem (CID 90341497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).