bis(hept-5-yn-3-yl) hydrogen phosphate

C14H23O4P — CID 169041576

IUPACbis(hept-5-yn-3-yl) hydrogen phosphate
SMILESCC#CCC(CC)OP(=O)(O)OC(CC)CC#CC
InChIInChI=1S/C14H23O4P/c1-5-9-11-13(7-3)17-19(15,16)18-14(8-4)12-10-6-2/h13-14H,7-8,11-12H2,1-4H3,(H,15,16)
InChIKeyRBMHALQLECQAPI-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.50
Rot. Bonds8

About bis(hept-5-yn-3-yl) hydrogen phosphate

bis(hept-5-yn-3-yl) hydrogen phosphate (PubChem CID 169041576) has the molecular formula C14H23O4P and a molecular weight of 286.31 g/mol. Its IUPAC name is bis(hept-5-yn-3-yl) hydrogen phosphate.

Molecular Properties

Compound Namebis(hept-5-yn-3-yl) hydrogen phosphate
PubChem CID169041576
Molecular FormulaC14H23O4P
Molecular Weight286.31 g/mol
Exact Mass286.13
IUPAC Namebis(hept-5-yn-3-yl) hydrogen phosphate
SMILESCC#CCC(CC)OP(=O)(O)OC(CC)CC#CC
InChIInChI=1S/C14H23O4P/c1-5-9-11-13(7-3)17-19(15,16)18-14(8-4)12-10-6-2/h13-14H,7-8,11-12H2,1-4H3,(H,15,16)
InChIKeyRBMHALQLECQAPI-UHFFFAOYSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diheptan-4-yl hydrogen phosphate
CID 22497552
pentan-3-yl propyl hydrogen phosphate
CID 151314588
didecan-3-yl hydrogen phosphate
CID 22497654
pentan-3-yl phenyl hydrogen phosphate
CID 175461995
(3-methyl-2-oxohept-5-ynyl) dihydrogen phosphate
CID 141427058
2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 150212741
di(pentan-3-yloxy)phosphoryl dipentan-3-yl phosphate
CID 22497722
2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate
CID 134318658
bis(but-2-ynyl) 2-butan-2-ylpropanedioate
CID 130210137
5-ethylhept-2-yne
CID 54215545
1-bromobutan-2-yl dihydrogen phosphate
CID 146590565
3-ethylhept-5-yn-2-one
CID 62310973

Frequently Asked Questions

What is the IUPAC name of bis(hept-5-yn-3-yl) hydrogen phosphate?
The IUPAC name of bis(hept-5-yn-3-yl) hydrogen phosphate (CID 169041576) is bis(hept-5-yn-3-yl) hydrogen phosphate.
What is the SMILES notation for bis(hept-5-yn-3-yl) hydrogen phosphate?
The canonical SMILES for bis(hept-5-yn-3-yl) hydrogen phosphate is CC#CCC(CC)OP(=O)(O)OC(CC)CC#CC.
What is the InChIKey of bis(hept-5-yn-3-yl) hydrogen phosphate?
The InChIKey is RBMHALQLECQAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O4P/c1-5-9-11-13(7-3)17-19(15,16)18-14(8-4)12-10-6-2/h13-14H,7-8,11-12H2,1-4H3,(H,15,16).
What are the key properties of bis(hept-5-yn-3-yl) hydrogen phosphate?
bis(hept-5-yn-3-yl) hydrogen phosphate has a molecular weight of 286.31 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hept-5-yn-3-yl) hydrogen phosphate is sourced from PubChem (CID 169041576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).