(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate

C9H20IO4P — CID 151636564

IUPAC(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate
SMILESCC(C)(C)C(I)(OP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C9H20IO4P/c1-7(2,3)9(10,8(4,5)6)14-15(11,12)13/h1-6H3,(H2,11,12,13)
InChIKeyQRPVNMNPFDHFSM-UHFFFAOYSA-N
MW350.13 g/mol
LogP3.32
Rot. Bonds2

About (3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate

(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate (PubChem CID 151636564) has the molecular formula C9H20IO4P and a molecular weight of 350.13 g/mol. Its IUPAC name is (3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate
PubChem CID151636564
Molecular FormulaC9H20IO4P
Molecular Weight350.13 g/mol
Exact Mass350.01
IUPAC Name(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate
SMILESCC(C)(C)C(I)(OP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C9H20IO4P/c1-7(2,3)9(10,8(4,5)6)14-15(11,12)13/h1-6H3,(H2,11,12,13)
InChIKeyQRPVNMNPFDHFSM-UHFFFAOYSA-N
XLogP3.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate?
The IUPAC name of (3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate (CID 151636564) is (3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate.
What is the SMILES notation for (3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate?
The canonical SMILES for (3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate is CC(C)(C)C(I)(OP(=O)(O)O)C(C)(C)C.
What is the InChIKey of (3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate?
The InChIKey is QRPVNMNPFDHFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20IO4P/c1-7(2,3)9(10,8(4,5)6)14-15(11,12)13/h1-6H3,(H2,11,12,13).
What are the key properties of (3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate?
(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate has a molecular weight of 350.13 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate is sourced from PubChem (CID 151636564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).