[oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate

C10H17O7P2-3 — CID 165368720

IUPAC[oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate
SMILESCC1=C(COP(=O)([O-])OP(=O)([O-])[O-])CCC(C)(C)C1
InChIInChI=1S/C10H20O7P2/c1-8-6-10(2,3)5-4-9(8)7-16-19(14,15)17-18(11,12)13/h4-7H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3
InChIKeyQOQNHEGRZYNCJV-UHFFFAOYSA-K
MW311.19 g/mol
LogP0.84
Rot. Bonds5

About [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate

[oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate (PubChem CID 165368720) has the molecular formula C10H17O7P2-3 and a molecular weight of 311.19 g/mol. Its IUPAC name is [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate.

Molecular Properties

Compound Name[oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate
PubChem CID165368720
Molecular FormulaC10H17O7P2-3
Molecular Weight311.19 g/mol
Exact Mass311.05
IUPAC Name[oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate
SMILESCC1=C(COP(=O)([O-])OP(=O)([O-])[O-])CCC(C)(C)C1
InChIInChI=1S/C10H20O7P2/c1-8-6-10(2,3)5-4-9(8)7-16-19(14,15)17-18(11,12)13/h4-7H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3
InChIKeyQOQNHEGRZYNCJV-UHFFFAOYSA-K
XLogP0.84
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate?
The IUPAC name of [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate (CID 165368720) is [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate.
What is the SMILES notation for [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate?
The canonical SMILES for [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate is CC1=C(COP(=O)([O-])OP(=O)([O-])[O-])CCC(C)(C)C1.
What is the InChIKey of [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate?
The InChIKey is QOQNHEGRZYNCJV-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H20O7P2/c1-8-6-10(2,3)5-4-9(8)7-16-19(14,15)17-18(11,12)13/h4-7H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3.
What are the key properties of [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate?
[oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate has a molecular weight of 311.19 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate is sourced from PubChem (CID 165368720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).