phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate

C10H20O7P2 — CID 102137661

IUPACphosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen 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)
InChIKeyQOQNHEGRZYNCJV-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.74
Rot. Bonds5

About phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate

phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate (PubChem CID 102137661) has the molecular formula C10H20O7P2 and a molecular weight of 314.21 g/mol. Its IUPAC name is phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate.

Molecular Properties

Compound Namephosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate
PubChem CID102137661
Molecular FormulaC10H20O7P2
Molecular Weight314.21 g/mol
Exact Mass314.07
IUPAC Namephosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen 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)
InChIKeyQOQNHEGRZYNCJV-UHFFFAOYSA-N
XLogP2.74
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.74
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'}

Analyze phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S,S)-drim-8-en-11-yl diphosphate
CID 172407763
[Oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate
CID 165368720
[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl hydrogen phosphate
CID 164683999
Tris[(2,6,6-trimethylcyclohexen-1-yl)methyl] phosphate
CID 141461068
Methyl (2,3,3-trimethylcyclohexen-1-yl) hydrogen phosphate
CID 153991108
(2,6,6-Trimethylcyclohexen-1-yl)methyl dihydrogen phosphate
CID 153991109
Phosphanyl-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphane
CID 176624646
[dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate
CID 10527616
[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl phosphono hydrogen phosphate
CID 11797789
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate
CID 102449843
[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate
CID 164684000
[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl phosphono hydrogen phosphate
CID 172407764

Frequently Asked Questions

What is the IUPAC name of phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate?
The IUPAC name of phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate (CID 102137661) is phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate.
What is the SMILES notation for phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate?
The canonical SMILES for phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate is CC1=C(COP(=O)(O)OP(=O)(O)O)CCC(C)(C)C1.
What is the InChIKey of phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate?
The InChIKey is QOQNHEGRZYNCJV-UHFFFAOYSA-N. 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).
What are the key properties of phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate?
phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate has a molecular weight of 314.21 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate is sourced from PubChem (CID 102137661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).