3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal

C12H19O3P — CID 130313428

IUPAC3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal
SMILESC=C1C[C@H](CCCC(=O)P)O[C@H]1CCC=O
InChIInChI=1S/C12H19O3P/c1-9-8-10(4-2-6-12(14)16)15-11(9)5-3-7-13/h7,10-11H,1-6,8,16H2/t10-,11-/m0/s1
InChIKeyYKONXNHTKAEIQZ-QWRGUYRKSA-N
MW242.25 g/mol
LogP2.25
Rot. Bonds7

About 3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal

3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal (PubChem CID 130313428) has the molecular formula C12H19O3P and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal
PubChem CID130313428
Molecular FormulaC12H19O3P
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal
SMILESC=C1C[C@H](CCCC(=O)P)O[C@H]1CCC=O
InChIInChI=1S/C12H19O3P/c1-9-8-10(4-2-6-12(14)16)15-11(9)5-3-7-13/h7,10-11H,1-6,8,16H2/t10-,11-/m0/s1
InChIKeyYKONXNHTKAEIQZ-QWRGUYRKSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal?
The IUPAC name of 3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal (CID 130313428) is 3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal.
What is the SMILES notation for 3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal?
The canonical SMILES for 3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal is C=C1C[C@H](CCCC(=O)P)O[C@H]1CCC=O.
What is the InChIKey of 3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal?
The InChIKey is YKONXNHTKAEIQZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H19O3P/c1-9-8-10(4-2-6-12(14)16)15-11(9)5-3-7-13/h7,10-11H,1-6,8,16H2/t10-,11-/m0/s1.
What are the key properties of 3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal?
3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal has a molecular weight of 242.25 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-3-methylidene-5-(4-oxo-4-phosphanylbutyl)oxolan-2-yl]propanal is sourced from PubChem (CID 130313428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).