[dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate

C20H36O7P2 — CID 10527616

IUPAC[dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate
SMILES[2H]C([2H])(OP(=O)(O)OP(=O)(O)O)C1=C(C)CCCC1(C)CC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C20H36O7P2/c1-16(2)9-6-10-17(3)11-7-13-20(5)14-8-12-18(4)19(20)15-26-29(24,25)27-28(21,22)23/h9,11H,6-8,10,12-15H2,1-5H3,(H,24,25)(H2,21,22,23)/b17-11-/i15D2
InChIKeyWQJFHGQVWRYRPS-PZEGNRRASA-N
MW452.46 g/mol
LogP6.19
Rot. Bonds11

About [dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate

[dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate (PubChem CID 10527616) has the molecular formula C20H36O7P2 and a molecular weight of 452.46 g/mol. Its IUPAC name is [dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate
PubChem CID10527616
Molecular FormulaC20H36O7P2
Molecular Weight452.46 g/mol
Exact Mass452.21
IUPAC Name[dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate
SMILES[2H]C([2H])(OP(=O)(O)OP(=O)(O)O)C1=C(C)CCCC1(C)CC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C20H36O7P2/c1-16(2)9-6-10-17(3)11-7-13-20(5)14-8-12-18(4)19(20)15-26-29(24,25)27-28(21,22)23/h9,11H,6-8,10,12-15H2,1-5H3,(H,24,25)(H2,21,22,23)/b17-11-/i15D2
InChIKeyWQJFHGQVWRYRPS-PZEGNRRASA-N
XLogP6.19
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 56.19
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 [dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate?
The IUPAC name of [dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate (CID 10527616) is [dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate.
What is the SMILES notation for [dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate?
The canonical SMILES for [dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate is [2H]C([2H])(OP(=O)(O)OP(=O)(O)O)C1=C(C)CCCC1(C)CC/C=C(/C)CCC=C(C)C.
What is the InChIKey of [dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate?
The InChIKey is WQJFHGQVWRYRPS-PZEGNRRASA-N. The full InChI is InChI=1S/C20H36O7P2/c1-16(2)9-6-10-17(3)11-7-13-20(5)14-8-12-18(4)19(20)15-26-29(24,25)27-28(21,22)23/h9,11H,6-8,10,12-15H2,1-5H3,(H,24,25)(H2,21,22,23)/b17-11-/i15D2.
What are the key properties of [dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate?
[dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate has a molecular weight of 452.46 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dideuterio-[6-[(3Z)-4,8-dimethylnona-3,7-dienyl]-2,6-dimethylcyclohexen-1-yl]methyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10527616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).