(3S)-3,4-dimethoxybutanal

C6H12O3 — CID 11535563

IUPAC(3S)-3,4-dimethoxybutanal
SMILESCOC[C@H](CC=O)OC
InChIInChI=1S/C6H12O3/c1-8-5-6(9-2)3-4-7/h4,6H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyQTOGOWCQVDATLL-LURJTMIESA-N
MW132.16 g/mol
LogP0.24
Rot. Bonds5

About (3S)-3,4-dimethoxybutanal

(3S)-3,4-dimethoxybutanal (PubChem CID 11535563) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is (3S)-3,4-dimethoxybutanal.

Molecular Properties

Compound Name(3S)-3,4-dimethoxybutanal
PubChem CID11535563
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name(3S)-3,4-dimethoxybutanal
SMILESCOC[C@H](CC=O)OC
InChIInChI=1S/C6H12O3/c1-8-5-6(9-2)3-4-7/h4,6H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyQTOGOWCQVDATLL-LURJTMIESA-N
XLogP0.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.24
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)-3,4-dimethoxybutanal?
The IUPAC name of (3S)-3,4-dimethoxybutanal (CID 11535563) is (3S)-3,4-dimethoxybutanal.
What is the SMILES notation for (3S)-3,4-dimethoxybutanal?
The canonical SMILES for (3S)-3,4-dimethoxybutanal is COC[C@H](CC=O)OC.
What is the InChIKey of (3S)-3,4-dimethoxybutanal?
The InChIKey is QTOGOWCQVDATLL-LURJTMIESA-N. The full InChI is InChI=1S/C6H12O3/c1-8-5-6(9-2)3-4-7/h4,6H,3,5H2,1-2H3/t6-/m0/s1.
What are the key properties of (3S)-3,4-dimethoxybutanal?
(3S)-3,4-dimethoxybutanal has a molecular weight of 132.16 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dimethoxybutanal is sourced from PubChem (CID 11535563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).