3-methoxy-3,5-dimethylhexanal

C9H18O2 — CID 87292103

IUPAC3-methoxy-3,5-dimethylhexanal
SMILESCOC(C)(CC=O)CC(C)C
InChIInChI=1S/C9H18O2/c1-8(2)7-9(3,11-4)5-6-10/h6,8H,5,7H2,1-4H3
InChIKeyORZZSKIQESMBGT-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.03
Rot. Bonds5

About 3-methoxy-3,5-dimethylhexanal

3-methoxy-3,5-dimethylhexanal (PubChem CID 87292103) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3-methoxy-3,5-dimethylhexanal.

Molecular Properties

Compound Name3-methoxy-3,5-dimethylhexanal
PubChem CID87292103
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3-methoxy-3,5-dimethylhexanal
SMILESCOC(C)(CC=O)CC(C)C
InChIInChI=1S/C9H18O2/c1-8(2)7-9(3,11-4)5-6-10/h6,8H,5,7H2,1-4H3
InChIKeyORZZSKIQESMBGT-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.03
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-3,5-dimethylhexanal?
The IUPAC name of 3-methoxy-3,5-dimethylhexanal (CID 87292103) is 3-methoxy-3,5-dimethylhexanal.
What is the SMILES notation for 3-methoxy-3,5-dimethylhexanal?
The canonical SMILES for 3-methoxy-3,5-dimethylhexanal is COC(C)(CC=O)CC(C)C.
What is the InChIKey of 3-methoxy-3,5-dimethylhexanal?
The InChIKey is ORZZSKIQESMBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-8(2)7-9(3,11-4)5-6-10/h6,8H,5,7H2,1-4H3.
What are the key properties of 3-methoxy-3,5-dimethylhexanal?
3-methoxy-3,5-dimethylhexanal has a molecular weight of 158.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3,5-dimethylhexanal is sourced from PubChem (CID 87292103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).