2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid

C10H18Cl2O10P2 — CID 54573986

IUPAC2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid
SMILESCOC(=O)CC(C(=O)OC)(P(=O)(O)OCCCl)P(=O)(O)OCCCl
InChIInChI=1S/C10H18Cl2O10P2/c1-19-8(13)7-10(9(14)20-2,23(15,16)21-5-3-11)24(17,18)22-6-4-12/h3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZZGUZXDZFINMDW-UHFFFAOYSA-N
MW431.10 g/mol
LogP1.30
Rot. Bonds11

About 2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid

2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid (PubChem CID 54573986) has the molecular formula C10H18Cl2O10P2 and a molecular weight of 431.10 g/mol. Its IUPAC name is 2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid.

Molecular Properties

Compound Name2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid
PubChem CID54573986
Molecular FormulaC10H18Cl2O10P2
Molecular Weight431.10 g/mol
Exact Mass429.98
IUPAC Name2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid
SMILESCOC(=O)CC(C(=O)OC)(P(=O)(O)OCCCl)P(=O)(O)OCCCl
InChIInChI=1S/C10H18Cl2O10P2/c1-19-8(13)7-10(9(14)20-2,23(15,16)21-5-3-11)24(17,18)22-6-4-12/h3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZZGUZXDZFINMDW-UHFFFAOYSA-N
XLogP1.30
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.10
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate
CID 88549838
methyl 2-(2-chloroethoxy)acetate
CID 15337474
2-chloroethoxyphosphonamidic acid
CID 154086077
methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
methyl 3,3-bis(diethoxyphosphoryl)butanoate
CID 10571418
dimethyl 2-(chloromethyl)-2-fluoropropanedioate
CID 118607733
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate
CID 11002299
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403

Frequently Asked Questions

What is the IUPAC name of 2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid?
The IUPAC name of 2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid (CID 54573986) is 2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid.
What is the SMILES notation for 2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid?
The canonical SMILES for 2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid is COC(=O)CC(C(=O)OC)(P(=O)(O)OCCCl)P(=O)(O)OCCCl.
What is the InChIKey of 2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid?
The InChIKey is ZZGUZXDZFINMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Cl2O10P2/c1-19-8(13)7-10(9(14)20-2,23(15,16)21-5-3-11)24(17,18)22-6-4-12/h3-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid?
2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid has a molecular weight of 431.10 g/mol, XLogP of 1.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid is sourced from PubChem (CID 54573986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).