but-1-enyl propyl hydrogen phosphate

C7H15O4P — CID 150120968

IUPACbut-1-enyl propyl hydrogen phosphate
SMILESCCC=COP(=O)(O)OCCC
InChIInChI=1S/C7H15O4P/c1-3-5-7-11-12(8,9)10-6-4-2/h5,7H,3-4,6H2,1-2H3,(H,8,9)
InChIKeyDZFXXEJYVMQDHF-UHFFFAOYSA-N
MW194.17 g/mol
LogP2.45
Rot. Bonds6

About but-1-enyl propyl hydrogen phosphate

but-1-enyl propyl hydrogen phosphate (PubChem CID 150120968) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is but-1-enyl propyl hydrogen phosphate.

Molecular Properties

Compound Namebut-1-enyl propyl hydrogen phosphate
PubChem CID150120968
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Namebut-1-enyl propyl hydrogen phosphate
SMILESCCC=COP(=O)(O)OCCC
InChIInChI=1S/C7H15O4P/c1-3-5-7-11-12(8,9)10-6-4-2/h5,7H,3-4,6H2,1-2H3,(H,8,9)
InChIKeyDZFXXEJYVMQDHF-UHFFFAOYSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-1-enyl propyl hydrogen phosphate
CID 87732909
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
[but-1-enoxy(hydroxy)phosphoryl] hydroxy methyl phosphate
CID 159935734
but-1-ene;methoxy propyl hydrogen phosphate
CID 158547770
bis(hept-1-enyl) hydrogen phosphate
CID 54526218
[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
CID 6436967
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
[hydroxy(propoxy)phosphoryl]oxy-trimethylazanium
CID 154512469
decyl propyl hydrogen phosphate
CID 87587050
pentan-3-yl propyl hydrogen phosphate
CID 151314588
3-[hydroxy(propoxy)phosphoryl]oxypropylphosphonic acid
CID 126688943

Frequently Asked Questions

What is the IUPAC name of but-1-enyl propyl hydrogen phosphate?
The IUPAC name of but-1-enyl propyl hydrogen phosphate (CID 150120968) is but-1-enyl propyl hydrogen phosphate.
What is the SMILES notation for but-1-enyl propyl hydrogen phosphate?
The canonical SMILES for but-1-enyl propyl hydrogen phosphate is CCC=COP(=O)(O)OCCC.
What is the InChIKey of but-1-enyl propyl hydrogen phosphate?
The InChIKey is DZFXXEJYVMQDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-3-5-7-11-12(8,9)10-6-4-2/h5,7H,3-4,6H2,1-2H3,(H,8,9).
What are the key properties of but-1-enyl propyl hydrogen phosphate?
but-1-enyl propyl hydrogen phosphate has a molecular weight of 194.17 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-enyl propyl hydrogen phosphate is sourced from PubChem (CID 150120968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).