bis(hept-1-enyl) hydrogen phosphate

C14H27O4P — CID 54526218

IUPACbis(hept-1-enyl) hydrogen phosphate
SMILESCCCCCC=COP(=O)(O)OC=CCCCCC
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)
InChIKeyYTGSUJSZLYJVEH-UHFFFAOYSA-N
MW290.34 g/mol
LogP5.31
Rot. Bonds12

About bis(hept-1-enyl) hydrogen phosphate

bis(hept-1-enyl) hydrogen phosphate (PubChem CID 54526218) has the molecular formula C14H27O4P and a molecular weight of 290.34 g/mol. Its IUPAC name is bis(hept-1-enyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(hept-1-enyl) hydrogen phosphate
PubChem CID54526218
Molecular FormulaC14H27O4P
Molecular Weight290.34 g/mol
Exact Mass290.16
IUPAC Namebis(hept-1-enyl) hydrogen phosphate
SMILESCCCCCC=COP(=O)(O)OC=CCCCCC
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)
InChIKeyYTGSUJSZLYJVEH-UHFFFAOYSA-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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Related Compounds

bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate
CID 173390919
[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
CID 6436967
[(E)-hex-1-enyl] dihydrogen phosphate
CID 19800837
tris(tetradec-1-enyl) phosphate
CID 139967616
tris[(E)-undec-1-enyl] phosphate
CID 88689408
ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate
CID 88647688
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
tris[(E)-hex-1-enyl] phosphate
CID 141190497
1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium
CID 91569615

Frequently Asked Questions

What is the IUPAC name of bis(hept-1-enyl) hydrogen phosphate?
The IUPAC name of bis(hept-1-enyl) hydrogen phosphate (CID 54526218) is bis(hept-1-enyl) hydrogen phosphate.
What is the SMILES notation for bis(hept-1-enyl) hydrogen phosphate?
The canonical SMILES for bis(hept-1-enyl) hydrogen phosphate is CCCCCC=COP(=O)(O)OC=CCCCCC.
What is the InChIKey of bis(hept-1-enyl) hydrogen phosphate?
The InChIKey is YTGSUJSZLYJVEH-UHFFFAOYSA-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).
What are the key properties of bis(hept-1-enyl) hydrogen phosphate?
bis(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(hept-1-enyl) hydrogen phosphate is sourced from PubChem (CID 54526218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).