(3S)-3-(oxan-2-yloxy)butanal

C9H16O3 — CID 15019406

IUPAC(3S)-3-(oxan-2-yloxy)butanal
SMILESC[C@@H](CC=O)OC1CCCCO1
InChIInChI=1S/C9H16O3/c1-8(5-6-10)12-9-4-2-3-7-11-9/h6,8-9H,2-5,7H2,1H3/t8-,9?/m0/s1
InChIKeyLTDOPTVIIUBRNB-IENPIDJESA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds4

About (3S)-3-(oxan-2-yloxy)butanal

(3S)-3-(oxan-2-yloxy)butanal (PubChem CID 15019406) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3S)-3-(oxan-2-yloxy)butanal.

Molecular Properties

Compound Name(3S)-3-(oxan-2-yloxy)butanal
PubChem CID15019406
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3S)-3-(oxan-2-yloxy)butanal
SMILESC[C@@H](CC=O)OC1CCCCO1
InChIInChI=1S/C9H16O3/c1-8(5-6-10)12-9-4-2-3-7-11-9/h6,8-9H,2-5,7H2,1H3/t8-,9?/m0/s1
InChIKeyLTDOPTVIIUBRNB-IENPIDJESA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(oxan-2-yloxy)butanal?
The IUPAC name of (3S)-3-(oxan-2-yloxy)butanal (CID 15019406) is (3S)-3-(oxan-2-yloxy)butanal.
What is the SMILES notation for (3S)-3-(oxan-2-yloxy)butanal?
The canonical SMILES for (3S)-3-(oxan-2-yloxy)butanal is C[C@@H](CC=O)OC1CCCCO1.
What is the InChIKey of (3S)-3-(oxan-2-yloxy)butanal?
The InChIKey is LTDOPTVIIUBRNB-IENPIDJESA-N. The full InChI is InChI=1S/C9H16O3/c1-8(5-6-10)12-9-4-2-3-7-11-9/h6,8-9H,2-5,7H2,1H3/t8-,9?/m0/s1.
What are the key properties of (3S)-3-(oxan-2-yloxy)butanal?
(3S)-3-(oxan-2-yloxy)butanal has a molecular weight of 172.22 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(oxan-2-yloxy)butanal is sourced from PubChem (CID 15019406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).