cyclohexene;phosphoric acid

C6H13O4P — CID 19784791

IUPACcyclohexene;phosphoric acid
SMILESC1=CCCCC1.O=P(O)(O)O
InChIInChI=1S/C6H10.H3O4P/c1-2-4-6-5-3-1;1-5(2,3)4/h1-2H,3-6H2;(H3,1,2,3,4)
InChIKeyVHQDFJOJNFJSNT-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.19
Rot. Bonds

About cyclohexene;phosphoric acid

cyclohexene;phosphoric acid (PubChem CID 19784791) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is cyclohexene;phosphoric acid.

Molecular Properties

Compound Namecyclohexene;phosphoric acid
PubChem CID19784791
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Namecyclohexene;phosphoric acid
SMILESC1=CCCCC1.O=P(O)(O)O
InChIInChI=1S/C6H10.H3O4P/c1-2-4-6-5-3-1;1-5(2,3)4/h1-2H,3-6H2;(H3,1,2,3,4)
InChIKeyVHQDFJOJNFJSNT-UHFFFAOYSA-N
XLogP1.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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 cyclohexene;phosphoric acid?
The IUPAC name of cyclohexene;phosphoric acid (CID 19784791) is cyclohexene;phosphoric acid.
What is the SMILES notation for cyclohexene;phosphoric acid?
The canonical SMILES for cyclohexene;phosphoric acid is C1=CCCCC1.O=P(O)(O)O.
What is the InChIKey of cyclohexene;phosphoric acid?
The InChIKey is VHQDFJOJNFJSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.H3O4P/c1-2-4-6-5-3-1;1-5(2,3)4/h1-2H,3-6H2;(H3,1,2,3,4).
What are the key properties of cyclohexene;phosphoric acid?
cyclohexene;phosphoric acid has a molecular weight of 180.14 g/mol, XLogP of 1.19, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene;phosphoric acid is sourced from PubChem (CID 19784791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).