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

C10H18O3 — CID 11229211

IUPAC(2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal
SMILESCC(C=O)[C@H](C)OC1CCCCO1
InChIInChI=1S/C10H18O3/c1-8(7-11)9(2)13-10-5-3-4-6-12-10/h7-10H,3-6H2,1-2H3/t8?,9-,10?/m0/s1
InChIKeyGWURJYBXELKTOB-KYHHOPLUSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds4

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

(2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal (PubChem CID 11229211) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal.

Molecular Properties

Compound Name(2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal
PubChem CID11229211
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal
SMILESCC(C=O)[C@H](C)OC1CCCCO1
InChIInChI=1S/C10H18O3/c1-8(7-11)9(2)13-10-5-3-4-6-12-10/h7-10H,3-6H2,1-2H3/t8?,9-,10?/m0/s1
InChIKeyGWURJYBXELKTOB-KYHHOPLUSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
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 (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal?
The IUPAC name of (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal (CID 11229211) is (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal.
What is the SMILES notation for (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal?
The canonical SMILES for (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal is CC(C=O)[C@H](C)OC1CCCCO1.
What is the InChIKey of (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal?
The InChIKey is GWURJYBXELKTOB-KYHHOPLUSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(7-11)9(2)13-10-5-3-4-6-12-10/h7-10H,3-6H2,1-2H3/t8?,9-,10?/m0/s1.
What are the key properties of (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal?
(2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal has a molecular weight of 186.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-3-(oxan-2-yloxy)butanal is sourced from PubChem (CID 11229211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).