3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate

C9H17O5P — CID 87114989

IUPAC3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate
SMILESC=CCOCC=C.C=CCOP(=O)(O)O
InChIInChI=1S/C6H10O.C3H7O4P/c1-3-5-7-6-4-2;1-2-3-7-8(4,5)6/h3-4H,1-2,5-6H2;2H,1,3H2,(H2,4,5,6)
InChIKeyRNRJAIPCNDNENX-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.66
Rot. Bonds7

About 3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate

3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate (PubChem CID 87114989) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is 3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate.

Molecular Properties

Compound Name3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate
PubChem CID87114989
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Name3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate
SMILESC=CCOCC=C.C=CCOP(=O)(O)O
InChIInChI=1S/C6H10O.C3H7O4P/c1-3-5-7-6-4-2;1-2-3-7-8(4,5)6/h3-4H,1-2,5-6H2;2H,1,3H2,(H2,4,5,6)
InChIKeyRNRJAIPCNDNENX-UHFFFAOYSA-N
XLogP1.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate?
The IUPAC name of 3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate (CID 87114989) is 3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate.
What is the SMILES notation for 3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate?
The canonical SMILES for 3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate is C=CCOCC=C.C=CCOP(=O)(O)O.
What is the InChIKey of 3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate?
The InChIKey is RNRJAIPCNDNENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C3H7O4P/c1-3-5-7-6-4-2;1-2-3-7-8(4,5)6/h3-4H,1-2,5-6H2;2H,1,3H2,(H2,4,5,6).
What are the key properties of 3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate?
3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate has a molecular weight of 236.20 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxyprop-1-ene;prop-2-enyl dihydrogen phosphate is sourced from PubChem (CID 87114989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).