[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

C20H30O7P2 — CID 23643216

IUPAC[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C20H30O7P2/c1-17(2)9-7-10-18(3)11-8-14-20(19-12-5-4-6-13-19)15-16-26-29(24,25)27-28(21,22)23/h4-6,9,11-13,15H,7-8,10,14,16H2,1-3H3,(H,24,25)(H2,21,22,23)/b18-11+,20-15-
InChIKeyPSDPRIXDACWPPD-USYSLJQJSA-N
MW444.40 g/mol
LogP5.77
Rot. Bonds12

About [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate

[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (PubChem CID 23643216) has the molecular formula C20H30O7P2 and a molecular weight of 444.40 g/mol. Its IUPAC name is [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
PubChem CID23643216
Molecular FormulaC20H30O7P2
Molecular Weight444.40 g/mol
Exact Mass444.15
IUPAC Name[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C20H30O7P2/c1-17(2)9-7-10-18(3)11-8-14-20(19-12-5-4-6-13-19)15-16-26-29(24,25)27-28(21,22)23/h4-6,9,11-13,15H,7-8,10,14,16H2,1-3H3,(H,24,25)(H2,21,22,23)/b18-11+,20-15-
InChIKeyPSDPRIXDACWPPD-USYSLJQJSA-N
XLogP5.77
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 55.77
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 [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono 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

Frequently Asked Questions

What is the IUPAC name of [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The IUPAC name of [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate (CID 23643216) is [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1.
What is the InChIKey of [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
The InChIKey is PSDPRIXDACWPPD-USYSLJQJSA-N. The full InChI is InChI=1S/C20H30O7P2/c1-17(2)9-7-10-18(3)11-8-14-20(19-12-5-4-6-13-19)15-16-26-29(24,25)27-28(21,22)23/h4-6,9,11-13,15H,7-8,10,14,16H2,1-3H3,(H,24,25)(H2,21,22,23)/b18-11+,20-15-.
What are the key properties of [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate?
[(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate has a molecular weight of 444.40 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6E)-7,11-dimethyl-3-phenyldodeca-2,6,10-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 23643216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).