[(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate

C16H20O7P2 — CID 10407776

IUPAC[(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CCc1ccc2ccccc2c1
InChIInChI=1S/C16H20O7P2/c1-13(10-11-22-25(20,21)23-24(17,18)19)6-7-14-8-9-15-4-2-3-5-16(15)12-14/h2-5,8-10,12H,6-7,11H2,1H3,(H,20,21)(H2,17,18,19)/b13-10+
InChIKeyICDHXOKCDDFYNH-JLHYYAGUSA-N
MW386.28 g/mol
LogP3.94
Rot. Bonds8

About [(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate

[(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate (PubChem CID 10407776) has the molecular formula C16H20O7P2 and a molecular weight of 386.28 g/mol. Its IUPAC name is [(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate
PubChem CID10407776
Molecular FormulaC16H20O7P2
Molecular Weight386.28 g/mol
Exact Mass386.07
IUPAC Name[(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate
SMILESC/C(=C\COP(=O)(O)OP(=O)(O)O)CCc1ccc2ccccc2c1
InChIInChI=1S/C16H20O7P2/c1-13(10-11-22-25(20,21)23-24(17,18)19)6-7-14-8-9-15-4-2-3-5-16(15)12-14/h2-5,8-10,12H,6-7,11H2,1H3,(H,20,21)(H2,17,18,19)/b13-10+
InChIKeyICDHXOKCDDFYNH-JLHYYAGUSA-N
XLogP3.94
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.94
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 [(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate (CID 10407776) is [(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate is C/C(=C\COP(=O)(O)OP(=O)(O)O)CCc1ccc2ccccc2c1.
What is the InChIKey of [(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate?
The InChIKey is ICDHXOKCDDFYNH-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H20O7P2/c1-13(10-11-22-25(20,21)23-24(17,18)19)6-7-14-8-9-15-4-2-3-5-16(15)12-14/h2-5,8-10,12H,6-7,11H2,1H3,(H,20,21)(H2,17,18,19)/b13-10+.
What are the key properties of [(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate?
[(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate has a molecular weight of 386.28 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-5-naphthalen-2-ylpent-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 10407776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).