2-cyclohexylideneethyl phosphono hydrogen phosphate

C8H16O7P2 — CID 102318977

IUPAC2-cyclohexylideneethyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCC=C1CCCCC1
InChIInChI=1S/C8H16O7P2/c9-16(10,11)15-17(12,13)14-7-6-8-4-2-1-3-5-8/h6H,1-5,7H2,(H,12,13)(H2,9,10,11)
InChIKeyQUTBLCAVPGVKSW-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.10
Rot. Bonds5

About 2-cyclohexylideneethyl phosphono hydrogen phosphate

2-cyclohexylideneethyl phosphono hydrogen phosphate (PubChem CID 102318977) has the molecular formula C8H16O7P2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 2-cyclohexylideneethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-cyclohexylideneethyl phosphono hydrogen phosphate
PubChem CID102318977
Molecular FormulaC8H16O7P2
Molecular Weight286.16 g/mol
Exact Mass286.04
IUPAC Name2-cyclohexylideneethyl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OCC=C1CCCCC1
InChIInChI=1S/C8H16O7P2/c9-16(10,11)15-17(12,13)14-7-6-8-4-2-1-3-5-8/h6H,1-5,7H2,(H,12,13)(H2,9,10,11)
InChIKeyQUTBLCAVPGVKSW-UHFFFAOYSA-N
XLogP2.10
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-cyclohexylideneethyl phosphono hydrogen phosphate?
The IUPAC name of 2-cyclohexylideneethyl phosphono hydrogen phosphate (CID 102318977) is 2-cyclohexylideneethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-cyclohexylideneethyl phosphono hydrogen phosphate?
The canonical SMILES for 2-cyclohexylideneethyl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OCC=C1CCCCC1.
What is the InChIKey of 2-cyclohexylideneethyl phosphono hydrogen phosphate?
The InChIKey is QUTBLCAVPGVKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O7P2/c9-16(10,11)15-17(12,13)14-7-6-8-4-2-1-3-5-8/h6H,1-5,7H2,(H,12,13)(H2,9,10,11).
What are the key properties of 2-cyclohexylideneethyl phosphono hydrogen phosphate?
2-cyclohexylideneethyl phosphono hydrogen phosphate has a molecular weight of 286.16 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylideneethyl phosphono hydrogen phosphate is sourced from PubChem (CID 102318977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).