3-methoxy-2,2-dimethylbutanal

C7H14O2 — CID 12739595

IUPAC3-methoxy-2,2-dimethylbutanal
SMILESCOC(C)C(C)(C)C=O
InChIInChI=1S/C7H14O2/c1-6(9-4)7(2,3)5-8/h5-6H,1-4H3
InChIKeyKFSFVWOEHWHEPD-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.25
Rot. Bonds3

About 3-methoxy-2,2-dimethylbutanal

3-methoxy-2,2-dimethylbutanal (PubChem CID 12739595) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 3-methoxy-2,2-dimethylbutanal.

Molecular Properties

Compound Name3-methoxy-2,2-dimethylbutanal
PubChem CID12739595
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name3-methoxy-2,2-dimethylbutanal
SMILESCOC(C)C(C)(C)C=O
InChIInChI=1S/C7H14O2/c1-6(9-4)7(2,3)5-8/h5-6H,1-4H3
InChIKeyKFSFVWOEHWHEPD-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,2-dimethylbutanal?
The IUPAC name of 3-methoxy-2,2-dimethylbutanal (CID 12739595) is 3-methoxy-2,2-dimethylbutanal.
What is the SMILES notation for 3-methoxy-2,2-dimethylbutanal?
The canonical SMILES for 3-methoxy-2,2-dimethylbutanal is COC(C)C(C)(C)C=O.
What is the InChIKey of 3-methoxy-2,2-dimethylbutanal?
The InChIKey is KFSFVWOEHWHEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(9-4)7(2,3)5-8/h5-6H,1-4H3.
What are the key properties of 3-methoxy-2,2-dimethylbutanal?
3-methoxy-2,2-dimethylbutanal has a molecular weight of 130.19 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,2-dimethylbutanal is sourced from PubChem (CID 12739595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).