cyclohept-2-en-1-ylmethyl dihydrogen phosphate

C8H15O4P — CID 54039499

IUPACcyclohept-2-en-1-ylmethyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1C=CCCCC1
InChIInChI=1S/C8H15O4P/c9-13(10,11)12-7-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6-7H2,(H2,9,10,11)
InChIKeyLLIOBFCHVMGCOG-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.84
Rot. Bonds3

About cyclohept-2-en-1-ylmethyl dihydrogen phosphate

cyclohept-2-en-1-ylmethyl dihydrogen phosphate (PubChem CID 54039499) has the molecular formula C8H15O4P and a molecular weight of 206.18 g/mol. Its IUPAC name is cyclohept-2-en-1-ylmethyl dihydrogen phosphate.

Molecular Properties

Compound Namecyclohept-2-en-1-ylmethyl dihydrogen phosphate
PubChem CID54039499
Molecular FormulaC8H15O4P
Molecular Weight206.18 g/mol
Exact Mass206.07
IUPAC Namecyclohept-2-en-1-ylmethyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1C=CCCCC1
InChIInChI=1S/C8H15O4P/c9-13(10,11)12-7-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6-7H2,(H2,9,10,11)
InChIKeyLLIOBFCHVMGCOG-UHFFFAOYSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohept-2-en-1-ylmethyl dihydrogen phosphate?
The IUPAC name of cyclohept-2-en-1-ylmethyl dihydrogen phosphate (CID 54039499) is cyclohept-2-en-1-ylmethyl dihydrogen phosphate.
What is the SMILES notation for cyclohept-2-en-1-ylmethyl dihydrogen phosphate?
The canonical SMILES for cyclohept-2-en-1-ylmethyl dihydrogen phosphate is O=P(O)(O)OCC1C=CCCCC1.
What is the InChIKey of cyclohept-2-en-1-ylmethyl dihydrogen phosphate?
The InChIKey is LLIOBFCHVMGCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O4P/c9-13(10,11)12-7-8-5-3-1-2-4-6-8/h3,5,8H,1-2,4,6-7H2,(H2,9,10,11).
What are the key properties of cyclohept-2-en-1-ylmethyl dihydrogen phosphate?
cyclohept-2-en-1-ylmethyl dihydrogen phosphate has a molecular weight of 206.18 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohept-2-en-1-ylmethyl dihydrogen phosphate is sourced from PubChem (CID 54039499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).