bis[(E)-hept-1-enyl] hydrogen phosphate

C14H27O4P — CID 19800812

IUPACbis[(E)-hept-1-enyl] hydrogen phosphate
SMILESCCCCC/C=C/OP(=O)(O)O/C=C/CCCCC
InChIInChI=1S/C14H27O4P/c1-3-5-7-9-11-13-17-19(15,16)18-14-12-10-8-6-4-2/h11-14H,3-10H2,1-2H3,(H,15,16)/b13-11+,14-12+
InChIKeyYTGSUJSZLYJVEH-PHEQNACWSA-N
MW290.34 g/mol
LogP5.31
Rot. Bonds12

About bis[(E)-hept-1-enyl] hydrogen phosphate

bis[(E)-hept-1-enyl] hydrogen phosphate (PubChem CID 19800812) has the molecular formula C14H27O4P and a molecular weight of 290.34 g/mol. Its IUPAC name is bis[(E)-hept-1-enyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[(E)-hept-1-enyl] hydrogen phosphate
PubChem CID19800812
Molecular FormulaC14H27O4P
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Namebis[(E)-hept-1-enyl] hydrogen phosphate
SMILESCCCCC/C=C/OP(=O)(O)O/C=C/CCCCC
InChIInChI=1S/C14H27O4P/c1-3-5-7-9-11-13-17-19(15,16)18-14-12-10-8-6-4-2/h11-14H,3-10H2,1-2H3,(H,15,16)/b13-11+,14-12+
InChIKeyYTGSUJSZLYJVEH-PHEQNACWSA-N
XLogP5.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.34
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(E)-hept-1-enyl] hydrogen phosphate?
The IUPAC name of bis[(E)-hept-1-enyl] hydrogen phosphate (CID 19800812) is bis[(E)-hept-1-enyl] hydrogen phosphate.
What is the SMILES notation for bis[(E)-hept-1-enyl] hydrogen phosphate?
The canonical SMILES for bis[(E)-hept-1-enyl] hydrogen phosphate is CCCCC/C=C/OP(=O)(O)O/C=C/CCCCC.
What is the InChIKey of bis[(E)-hept-1-enyl] hydrogen phosphate?
The InChIKey is YTGSUJSZLYJVEH-PHEQNACWSA-N. The full InChI is InChI=1S/C14H27O4P/c1-3-5-7-9-11-13-17-19(15,16)18-14-12-10-8-6-4-2/h11-14H,3-10H2,1-2H3,(H,15,16)/b13-11+,14-12+.
What are the key properties of bis[(E)-hept-1-enyl] hydrogen phosphate?
bis[(E)-hept-1-enyl] hydrogen phosphate has a molecular weight of 290.34 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-hept-1-enyl] hydrogen phosphate is sourced from PubChem (CID 19800812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).