but-1-ene;methoxy propyl hydrogen phosphate

C8H19O5P — CID 158547770

IUPACbut-1-ene;methoxy propyl hydrogen phosphate
SMILESC=CCC.CCCOP(=O)(O)OOC
InChIInChI=1S/C4H11O5P.C4H8/c1-3-4-8-10(5,6)9-7-2;1-3-4-2/h3-4H2,1-2H3,(H,5,6);3H,1,4H2,2H3
InChIKeyHPIKRTFTWPKWOP-UHFFFAOYSA-N
MW226.21 g/mol
LogP2.67
Rot. Bonds6

About but-1-ene;methoxy propyl hydrogen phosphate

but-1-ene;methoxy propyl hydrogen phosphate (PubChem CID 158547770) has the molecular formula C8H19O5P and a molecular weight of 226.21 g/mol. Its IUPAC name is but-1-ene;methoxy propyl hydrogen phosphate.

Molecular Properties

Compound Namebut-1-ene;methoxy propyl hydrogen phosphate
PubChem CID158547770
Molecular FormulaC8H19O5P
Molecular Weight226.21 g/mol
Exact Mass226.10
IUPAC Namebut-1-ene;methoxy propyl hydrogen phosphate
SMILESC=CCC.CCCOP(=O)(O)OOC
InChIInChI=1S/C4H11O5P.C4H8/c1-3-4-8-10(5,6)9-7-2;1-3-4-2/h3-4H2,1-2H3,(H,5,6);3H,1,4H2,2H3
InChIKeyHPIKRTFTWPKWOP-UHFFFAOYSA-N
XLogP2.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;methoxy propyl hydrogen phosphate?
The IUPAC name of but-1-ene;methoxy propyl hydrogen phosphate (CID 158547770) is but-1-ene;methoxy propyl hydrogen phosphate.
What is the SMILES notation for but-1-ene;methoxy propyl hydrogen phosphate?
The canonical SMILES for but-1-ene;methoxy propyl hydrogen phosphate is C=CCC.CCCOP(=O)(O)OOC.
What is the InChIKey of but-1-ene;methoxy propyl hydrogen phosphate?
The InChIKey is HPIKRTFTWPKWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11O5P.C4H8/c1-3-4-8-10(5,6)9-7-2;1-3-4-2/h3-4H2,1-2H3,(H,5,6);3H,1,4H2,2H3.
What are the key properties of but-1-ene;methoxy propyl hydrogen phosphate?
but-1-ene;methoxy propyl hydrogen phosphate has a molecular weight of 226.21 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;methoxy propyl hydrogen phosphate is sourced from PubChem (CID 158547770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).