(1-chloro-2,2-dimethylpropyl) dihydrogen phosphate

C5H12ClO4P — CID 20528624

IUPAC(1-chloro-2,2-dimethylpropyl) dihydrogen phosphate
SMILESCC(C)(C)C(Cl)OP(=O)(O)O
InChIInChI=1S/C5H12ClO4P/c1-5(2,3)4(6)10-11(7,8)9/h4H,1-3H3,(H2,7,8,9)
InChIKeyDUDNOODXPLMNNI-UHFFFAOYSA-N
MW202.57 g/mol
LogP1.71
Rot. Bonds2

About (1-chloro-2,2-dimethylpropyl) dihydrogen phosphate

(1-chloro-2,2-dimethylpropyl) dihydrogen phosphate (PubChem CID 20528624) has the molecular formula C5H12ClO4P and a molecular weight of 202.57 g/mol. Its IUPAC name is (1-chloro-2,2-dimethylpropyl) dihydrogen phosphate.

Molecular Properties

Compound Name(1-chloro-2,2-dimethylpropyl) dihydrogen phosphate
PubChem CID20528624
Molecular FormulaC5H12ClO4P
Molecular Weight202.57 g/mol
Exact Mass202.02
IUPAC Name(1-chloro-2,2-dimethylpropyl) dihydrogen phosphate
SMILESCC(C)(C)C(Cl)OP(=O)(O)O
InChIInChI=1S/C5H12ClO4P/c1-5(2,3)4(6)10-11(7,8)9/h4H,1-3H3,(H2,7,8,9)
InChIKeyDUDNOODXPLMNNI-UHFFFAOYSA-N
XLogP1.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.57
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-chloro-2,2-dimethylpropyl) dihydrogen phosphate?
The IUPAC name of (1-chloro-2,2-dimethylpropyl) dihydrogen phosphate (CID 20528624) is (1-chloro-2,2-dimethylpropyl) dihydrogen phosphate.
What is the SMILES notation for (1-chloro-2,2-dimethylpropyl) dihydrogen phosphate?
The canonical SMILES for (1-chloro-2,2-dimethylpropyl) dihydrogen phosphate is CC(C)(C)C(Cl)OP(=O)(O)O.
What is the InChIKey of (1-chloro-2,2-dimethylpropyl) dihydrogen phosphate?
The InChIKey is DUDNOODXPLMNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClO4P/c1-5(2,3)4(6)10-11(7,8)9/h4H,1-3H3,(H2,7,8,9).
What are the key properties of (1-chloro-2,2-dimethylpropyl) dihydrogen phosphate?
(1-chloro-2,2-dimethylpropyl) dihydrogen phosphate has a molecular weight of 202.57 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2,2-dimethylpropyl) dihydrogen phosphate is sourced from PubChem (CID 20528624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).