(5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate

C6H12ClO4P — CID 88726855

IUPAC(5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate
SMILESCC(C)=C(CCCl)OP(=O)(O)O
InChIInChI=1S/C6H12ClO4P/c1-5(2)6(3-4-7)11-12(8,9)10/h3-4H2,1-2H3,(H2,8,9,10)
InChIKeyWTIZWROQSNLOFD-UHFFFAOYSA-N
MW214.58 g/mol
LogP2.02
Rot. Bonds4

About (5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate

(5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate (PubChem CID 88726855) has the molecular formula C6H12ClO4P and a molecular weight of 214.58 g/mol. Its IUPAC name is (5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate
PubChem CID88726855
Molecular FormulaC6H12ClO4P
Molecular Weight214.58 g/mol
Exact Mass214.02
IUPAC Name(5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate
SMILESCC(C)=C(CCCl)OP(=O)(O)O
InChIInChI=1S/C6H12ClO4P/c1-5(2)6(3-4-7)11-12(8,9)10/h3-4H2,1-2H3,(H2,8,9,10)
InChIKeyWTIZWROQSNLOFD-UHFFFAOYSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.58
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate?
The IUPAC name of (5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate (CID 88726855) is (5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate.
What is the SMILES notation for (5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate?
The canonical SMILES for (5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate is CC(C)=C(CCCl)OP(=O)(O)O.
What is the InChIKey of (5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate?
The InChIKey is WTIZWROQSNLOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClO4P/c1-5(2)6(3-4-7)11-12(8,9)10/h3-4H2,1-2H3,(H2,8,9,10).
What are the key properties of (5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate?
(5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate has a molecular weight of 214.58 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate is sourced from PubChem (CID 88726855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).