4-chlorohex-3-en-3-yl dihydrogen phosphate

C6H12ClO4P — CID 54311841

IUPAC4-chlorohex-3-en-3-yl dihydrogen phosphate
SMILESCCC(Cl)=C(CC)OP(=O)(O)O
InChIInChI=1S/C6H12ClO4P/c1-3-5(7)6(4-2)11-12(8,9)10/h3-4H2,1-2H3,(H2,8,9,10)
InChIKeySLLHMGJNVDYISE-UHFFFAOYSA-N
MW214.58 g/mol
LogP2.37
Rot. Bonds4

About 4-chlorohex-3-en-3-yl dihydrogen phosphate

4-chlorohex-3-en-3-yl dihydrogen phosphate (PubChem CID 54311841) has the molecular formula C6H12ClO4P and a molecular weight of 214.58 g/mol. Its IUPAC name is 4-chlorohex-3-en-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name4-chlorohex-3-en-3-yl dihydrogen phosphate
PubChem CID54311841
Molecular FormulaC6H12ClO4P
Molecular Weight214.58 g/mol
Exact Mass214.02
IUPAC Name4-chlorohex-3-en-3-yl dihydrogen phosphate
SMILESCCC(Cl)=C(CC)OP(=O)(O)O
InChIInChI=1S/C6H12ClO4P/c1-3-5(7)6(4-2)11-12(8,9)10/h3-4H2,1-2H3,(H2,8,9,10)
InChIKeySLLHMGJNVDYISE-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-chloropent-2-en-2-yl dihydrogen phosphate
CID 173408881
5-chlorooct-4-en-4-yl dihydrogen phosphate
CID 54269085
[(3Z)-4-ethylocta-3,5-dien-3-yl] dihydrogen phosphate
CID 175165284
(5-chloro-2-methylpent-2-en-3-yl) dihydrogen phosphate
CID 88726855
phosphono 3-ethyl-2-methylpent-2-enoate
CID 154158605
phosphono butanoate
CID 266
(Z)-1,2-dichloro-1-[(Z)-1,2-dichlorobut-1-enoxy]but-1-ene
CID 88794570
phosphono butanoate;phosphoric acid
CID 175184207
O-phosphono ethanethioate
CID 155074786
azane;phosphono N-ethylcarbamate
CID 88705839
1,1-dichlorobut-1-en-2-yl acetate
CID 88784840
CID 87495286
CID 87495286

Frequently Asked Questions

What is the IUPAC name of 4-chlorohex-3-en-3-yl dihydrogen phosphate?
The IUPAC name of 4-chlorohex-3-en-3-yl dihydrogen phosphate (CID 54311841) is 4-chlorohex-3-en-3-yl dihydrogen phosphate.
What is the SMILES notation for 4-chlorohex-3-en-3-yl dihydrogen phosphate?
The canonical SMILES for 4-chlorohex-3-en-3-yl dihydrogen phosphate is CCC(Cl)=C(CC)OP(=O)(O)O.
What is the InChIKey of 4-chlorohex-3-en-3-yl dihydrogen phosphate?
The InChIKey is SLLHMGJNVDYISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClO4P/c1-3-5(7)6(4-2)11-12(8,9)10/h3-4H2,1-2H3,(H2,8,9,10).
What are the key properties of 4-chlorohex-3-en-3-yl dihydrogen phosphate?
4-chlorohex-3-en-3-yl dihydrogen phosphate has a molecular weight of 214.58 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorohex-3-en-3-yl dihydrogen phosphate is sourced from PubChem (CID 54311841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).