butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate

C13H22ClO9P — CID 86583954

IUPACbutyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate
SMILESCCCCOC(=O)C(OC(=O)Cl)OC(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C13H22ClO9P/c1-4-7-8-19-11(16)12(23-13(14)17)22-10(15)9-24(18,20-5-2)21-6-3/h12H,4-9H2,1-3H3
InChIKeyIZJQMEYBDGVXFO-UHFFFAOYSA-N
MW388.74 g/mol
LogP2.84
Rot. Bonds12

About butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate

butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate (PubChem CID 86583954) has the molecular formula C13H22ClO9P and a molecular weight of 388.74 g/mol. Its IUPAC name is butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate.

Molecular Properties

Compound Namebutyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate
PubChem CID86583954
Molecular FormulaC13H22ClO9P
Molecular Weight388.74 g/mol
Exact Mass388.07
IUPAC Namebutyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate
SMILESCCCCOC(=O)C(OC(=O)Cl)OC(=O)CP(=O)(OCC)OCC
InChIInChI=1S/C13H22ClO9P/c1-4-7-8-19-11(16)12(23-13(14)17)22-10(15)9-24(18,20-5-2)21-6-3/h12H,4-9H2,1-3H3
InChIKeyIZJQMEYBDGVXFO-UHFFFAOYSA-N
XLogP2.84
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.74
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate 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

ethyl 2-[butoxy(ethoxy)phosphoryl]acetate
CID 87358827
decyl 2-diethoxyphosphorylacetate
CID 87375988
butyl 2-dipropoxyphosphorylacetate
CID 90341497
dodecyl 2-[dodecoxy(ethoxy)phosphoryl]acetate
CID 87327786
ethyl 2-diethoxyphosphorylacetate
CID 10911236
butyl 4-diethoxyphosphorylbutanoate
CID 90341403
15-oxopentadecyl 2-diethoxyphosphorylacetate
CID 101499062
1-ethoxyethyl 2-diethoxyphosphorylacetate
CID 88781181
butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate
CID 90756481
butyl 2,2-dipropoxyacetate
CID 139936531
butyl (E)-2-diethoxyphosphorylpent-3-enoate
CID 101252740
butyl [butoxy(ethoxy)phosphoryl]formate
CID 91568211

Frequently Asked Questions

What is the IUPAC name of butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate?
The IUPAC name of butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate (CID 86583954) is butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate.
What is the SMILES notation for butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate?
The canonical SMILES for butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate is CCCCOC(=O)C(OC(=O)Cl)OC(=O)CP(=O)(OCC)OCC.
What is the InChIKey of butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate?
The InChIKey is IZJQMEYBDGVXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClO9P/c1-4-7-8-19-11(16)12(23-13(14)17)22-10(15)9-24(18,20-5-2)21-6-3/h12H,4-9H2,1-3H3.
What are the key properties of butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate?
butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate has a molecular weight of 388.74 g/mol, XLogP of 2.84, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-carbonochloridoyloxy-2-(2-diethoxyphosphorylacetyl)oxyacetate is sourced from PubChem (CID 86583954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).