ethyl 2-dibutoxyphosphorylacetate

C12H25O5P — CID 2232670

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

About ethyl 2-dibutoxyphosphorylacetate

ethyl 2-dibutoxyphosphorylacetate (PubChem CID 2232670) has the molecular formula C12H25O5P and a molecular weight of 280.30 g/mol. Its IUPAC name is ethyl 2-dibutoxyphosphorylacetate.

Molecular Properties

Compound Nameethyl 2-dibutoxyphosphorylacetate
PubChem CID2232670
Molecular FormulaC12H25O5P
Molecular Weight280.30 g/mol
Exact Mass280.14
IUPAC Nameethyl 2-dibutoxyphosphorylacetate
SMILESCCCCOP(=O)(CC(=O)OCC)OCCCC
InChIInChI=1S/C12H25O5P/c1-4-7-9-16-18(14,17-10-8-5-2)11-12(13)15-6-3/h4-11H2,1-3H3
InChIKeyYMKQYAAHRONVBR-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

Triethyl phosphonoacetate
CID 13345
Ethyl 2-(diethoxyphosphinyl)pentanoate
CID 98244
Dimethyl (2-acetoxyethyl)phosphonate
CID 198200
Methyl diethylphosphonoacetate
CID 66113
Triethyl 2-phosphonopropionate
CID 107155
tert-Butyl diethylphosphonoacetate
CID 2773685
Phosphonic acid, (3-(acetyloxy)propyl)-, dimethyl ester
CID 217647
Ethyl (dimethoxyphosphinoyl)acetate
CID 67555
Ethyl 2-(diethoxyphosphoryl)butanoate
CID 229053
Triethyl 4-phosphonobutyrate
CID 281201
Diisopropyl (ethoxycarbonylmethyl)phosphonate
CID 1800506
Triethyl 2-fluoro-2-phosphonoacetate
CID 2734865

Frequently Asked Questions

What is the IUPAC name of ethyl 2-dibutoxyphosphorylacetate?
The IUPAC name of ethyl 2-dibutoxyphosphorylacetate (CID 2232670) is ethyl 2-dibutoxyphosphorylacetate.
What is the SMILES notation for ethyl 2-dibutoxyphosphorylacetate?
The canonical SMILES for ethyl 2-dibutoxyphosphorylacetate is CCCCOP(=O)(CC(=O)OCC)OCCCC.
What is the InChIKey of ethyl 2-dibutoxyphosphorylacetate?
The InChIKey is YMKQYAAHRONVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O5P/c1-4-7-9-16-18(14,17-10-8-5-2)11-12(13)15-6-3/h4-11H2,1-3H3.
What are the key properties of ethyl 2-dibutoxyphosphorylacetate?
ethyl 2-dibutoxyphosphorylacetate 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 ethyl 2-dibutoxyphosphorylacetate is sourced from PubChem (CID 2232670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).