2-methoxy-4,4-dimethylpentanal

C8H16O2 — CID 58639918

IUPAC2-methoxy-4,4-dimethylpentanal
SMILESCOC(C=O)CC(C)(C)C
InChIInChI=1S/C8H16O2/c1-8(2,3)5-7(6-9)10-4/h6-7H,5H2,1-4H3
InChIKeyKSBNOKMQRKIHPE-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.64
Rot. Bonds3

About 2-methoxy-4,4-dimethylpentanal

2-methoxy-4,4-dimethylpentanal (PubChem CID 58639918) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-methoxy-4,4-dimethylpentanal.

Molecular Properties

Compound Name2-methoxy-4,4-dimethylpentanal
PubChem CID58639918
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-methoxy-4,4-dimethylpentanal
SMILESCOC(C=O)CC(C)(C)C
InChIInChI=1S/C8H16O2/c1-8(2,3)5-7(6-9)10-4/h6-7H,5H2,1-4H3
InChIKeyKSBNOKMQRKIHPE-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.64
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 2-methoxy-4,4-dimethylpentanal?
The IUPAC name of 2-methoxy-4,4-dimethylpentanal (CID 58639918) is 2-methoxy-4,4-dimethylpentanal.
What is the SMILES notation for 2-methoxy-4,4-dimethylpentanal?
The canonical SMILES for 2-methoxy-4,4-dimethylpentanal is COC(C=O)CC(C)(C)C.
What is the InChIKey of 2-methoxy-4,4-dimethylpentanal?
The InChIKey is KSBNOKMQRKIHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-8(2,3)5-7(6-9)10-4/h6-7H,5H2,1-4H3.
What are the key properties of 2-methoxy-4,4-dimethylpentanal?
2-methoxy-4,4-dimethylpentanal has a molecular weight of 144.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,4-dimethylpentanal is sourced from PubChem (CID 58639918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).