prop-1-enyl propyl hydrogen phosphate

C6H13O4P — CID 87732909

IUPACprop-1-enyl propyl hydrogen phosphate
SMILESCC=COP(=O)(O)OCCC
InChIInChI=1S/C6H13O4P/c1-3-5-9-11(7,8)10-6-4-2/h3,5H,4,6H2,1-2H3,(H,7,8)
InChIKeyKSWMFNZVRVEEHZ-UHFFFAOYSA-N
MW180.14 g/mol
LogP2.06
Rot. Bonds5

About prop-1-enyl propyl hydrogen phosphate

prop-1-enyl propyl hydrogen phosphate (PubChem CID 87732909) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is prop-1-enyl propyl hydrogen phosphate.

Molecular Properties

Compound Nameprop-1-enyl propyl hydrogen phosphate
PubChem CID87732909
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Nameprop-1-enyl propyl hydrogen phosphate
SMILESCC=COP(=O)(O)OCCC
InChIInChI=1S/C6H13O4P/c1-3-5-9-11(7,8)10-6-4-2/h3,5H,4,6H2,1-2H3,(H,7,8)
InChIKeyKSWMFNZVRVEEHZ-UHFFFAOYSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 52.06
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'}

Analyze prop-1-enyl propyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-1-enyl propyl hydrogen phosphate
CID 150120968
dibutyl [(E)-prop-1-enyl] phosphate
CID 5372398
methyl(prop-1-enoxy)phosphinic acid
CID 154509834
[hydroxy(propoxy)phosphoryl]oxy-trimethylazanium
CID 154512469
but-1-ene;methoxy propyl hydrogen phosphate
CID 158547770
methyl 2-propoxyethyl hydrogen phosphate
CID 87066021
dibutyl hydrogen phosphate
CID 158586372
decyl propyl hydrogen phosphate
CID 87587050
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
phosphoric acid;1-prop-1-enoxydodecane
CID 175408861
pentan-3-yl propyl hydrogen phosphate
CID 151314588

Frequently Asked Questions

What is the IUPAC name of prop-1-enyl propyl hydrogen phosphate?
The IUPAC name of prop-1-enyl propyl hydrogen phosphate (CID 87732909) is prop-1-enyl propyl hydrogen phosphate.
What is the SMILES notation for prop-1-enyl propyl hydrogen phosphate?
The canonical SMILES for prop-1-enyl propyl hydrogen phosphate is CC=COP(=O)(O)OCCC.
What is the InChIKey of prop-1-enyl propyl hydrogen phosphate?
The InChIKey is KSWMFNZVRVEEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P/c1-3-5-9-11(7,8)10-6-4-2/h3,5H,4,6H2,1-2H3,(H,7,8).
What are the key properties of prop-1-enyl propyl hydrogen phosphate?
prop-1-enyl propyl hydrogen phosphate has a molecular weight of 180.14 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl propyl hydrogen phosphate is sourced from PubChem (CID 87732909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).