2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde

C9H16O3 — CID 130035246

IUPAC2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde
SMILESCOC1CC(C)CC(CC=O)O1
InChIInChI=1S/C9H16O3/c1-7-5-8(3-4-10)12-9(6-7)11-2/h4,7-9H,3,5-6H2,1-2H3
InChIKeyOZNZRQHZDNGTIQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds3

About 2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde

2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde (PubChem CID 130035246) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde
PubChem CID130035246
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde
SMILESCOC1CC(C)CC(CC=O)O1
InChIInChI=1S/C9H16O3/c1-7-5-8(3-4-10)12-9(6-7)11-2/h4,7-9H,3,5-6H2,1-2H3
InChIKeyOZNZRQHZDNGTIQ-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-6-(tetrahydro-2h-pyran-2-yloxy)hexanal
CID 72789867
Ethyl 3,5-ethylidenedioxy-2,4-dimethylheptanoate
CID 129810135
(2S,3S,5R,6S)-6-methoxy-3,5-dimethyloxane-2-carbaldehyde
CID 131168062
(2R)-2-[(2S)-3,5-dimethyl-6-propan-2-yloxyoxan-2-yl]propanal
CID 134854754
[(2R,3R)-2-[(2S,4S,5S)-2,5-dimethyl-6-oxo-1,3-dioxan-4-yl]-4-methylpentan-3-yl] acetate
CID 134858329
[(1S)-1-carboxylato-1-[(2S,3S,5R)-6-methoxy-3,5-dimethyloxan-2-yl]ethyl]mercury(1+)
CID 134895920
trans-(1R,2S)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde
CID 166445049
cis-(1R,2R)-2-(methoxymethoxy)cyclohexane-1-carbaldehyde
CID 166446353
2-[(2S,6R)-6-methoxyoxan-2-yl]acetaldehyde
CID 15635092
2-[(2S,6S)-6-methoxyoxan-2-yl]acetaldehyde
CID 130961747
3-[(2S,3R,4S,5R,6R)-6-methoxy-4-(methoxymethoxy)-3,5-dimethyloxan-2-yl]propanal
CID 11821346
Methyl (+)-2,4-dimethyl-3-tetrahydropyranyloxy-1-heptanoate
CID 14280461

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde?
The IUPAC name of 2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde (CID 130035246) is 2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde.
What is the SMILES notation for 2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde?
The canonical SMILES for 2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde is COC1CC(C)CC(CC=O)O1.
What is the InChIKey of 2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde?
The InChIKey is OZNZRQHZDNGTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7-5-8(3-4-10)12-9(6-7)11-2/h4,7-9H,3,5-6H2,1-2H3.
What are the key properties of 2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde?
2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-4-methyloxan-2-yl)acetaldehyde is sourced from PubChem (CID 130035246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).