bis(hept-6-ynyl) hydrogen phosphate

C14H23O4P — CID 169041581

IUPACbis(hept-6-ynyl) hydrogen phosphate
SMILESC#CCCCCCOP(=O)(O)OCCCCCC#C
InChIInChI=1S/C14H23O4P/c1-3-5-7-9-11-13-17-19(15,16)18-14-12-10-8-6-4-2/h1-2H,5-14H2,(H,15,16)
InChIKeyZLRDSQYOTMOANY-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.51
Rot. Bonds12

About bis(hept-6-ynyl) hydrogen phosphate

bis(hept-6-ynyl) hydrogen phosphate (PubChem CID 169041581) has the molecular formula C14H23O4P and a molecular weight of 286.31 g/mol. Its IUPAC name is bis(hept-6-ynyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(hept-6-ynyl) hydrogen phosphate
PubChem CID169041581
Molecular FormulaC14H23O4P
Molecular Weight286.31 g/mol
Exact Mass286.13
IUPAC Namebis(hept-6-ynyl) hydrogen phosphate
SMILESC#CCCCCCOP(=O)(O)OCCCCCC#C
InChIInChI=1S/C14H23O4P/c1-3-5-7-9-11-13-17-19(15,16)18-14-12-10-8-6-4-2/h1-2H,5-14H2,(H,15,16)
InChIKeyZLRDSQYOTMOANY-UHFFFAOYSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(dec-9-ynyl) hydrogen phosphate
CID 169041587
2-[2-[2-[2-[2-[2-[ethoxy(hydroxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hex-5-ynyl hydrogen phosphate
CID 176740779
8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate
CID 139925150
bis(tricosa-10,12-diynyl) hydrogen phosphate
CID 15084952
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
but-3-ynyl phosphono hydrogen phosphate
CID 46236598
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312

Frequently Asked Questions

What is the IUPAC name of bis(hept-6-ynyl) hydrogen phosphate?
The IUPAC name of bis(hept-6-ynyl) hydrogen phosphate (CID 169041581) is bis(hept-6-ynyl) hydrogen phosphate.
What is the SMILES notation for bis(hept-6-ynyl) hydrogen phosphate?
The canonical SMILES for bis(hept-6-ynyl) hydrogen phosphate is C#CCCCCCOP(=O)(O)OCCCCCC#C.
What is the InChIKey of bis(hept-6-ynyl) hydrogen phosphate?
The InChIKey is ZLRDSQYOTMOANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O4P/c1-3-5-7-9-11-13-17-19(15,16)18-14-12-10-8-6-4-2/h1-2H,5-14H2,(H,15,16).
What are the key properties of bis(hept-6-ynyl) hydrogen phosphate?
bis(hept-6-ynyl) hydrogen phosphate has a molecular weight of 286.31 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hept-6-ynyl) hydrogen phosphate is sourced from PubChem (CID 169041581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).