3-methoxy-6,7-dimethyloctanal

C11H22O2 — CID 87290831

IUPAC3-methoxy-6,7-dimethyloctanal
SMILESCOC(CC=O)CCC(C)C(C)C
InChIInChI=1S/C11H22O2/c1-9(2)10(3)5-6-11(13-4)7-8-12/h8-11H,5-7H2,1-4H3
InChIKeyBQPNKOAABKESPJ-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.66
Rot. Bonds7

About 3-methoxy-6,7-dimethyloctanal

3-methoxy-6,7-dimethyloctanal (PubChem CID 87290831) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3-methoxy-6,7-dimethyloctanal.

Molecular Properties

Compound Name3-methoxy-6,7-dimethyloctanal
PubChem CID87290831
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3-methoxy-6,7-dimethyloctanal
SMILESCOC(CC=O)CCC(C)C(C)C
InChIInChI=1S/C11H22O2/c1-9(2)10(3)5-6-11(13-4)7-8-12/h8-11H,5-7H2,1-4H3
InChIKeyBQPNKOAABKESPJ-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methoxy-6,7-dimethyloctanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6,7-dimethyloctanal?
The IUPAC name of 3-methoxy-6,7-dimethyloctanal (CID 87290831) is 3-methoxy-6,7-dimethyloctanal.
What is the SMILES notation for 3-methoxy-6,7-dimethyloctanal?
The canonical SMILES for 3-methoxy-6,7-dimethyloctanal is COC(CC=O)CCC(C)C(C)C.
What is the InChIKey of 3-methoxy-6,7-dimethyloctanal?
The InChIKey is BQPNKOAABKESPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-9(2)10(3)5-6-11(13-4)7-8-12/h8-11H,5-7H2,1-4H3.
What are the key properties of 3-methoxy-6,7-dimethyloctanal?
3-methoxy-6,7-dimethyloctanal has a molecular weight of 186.29 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6,7-dimethyloctanal is sourced from PubChem (CID 87290831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).