3-methyl-4-(oxan-2-yloxy)butanal

C10H18O3 — CID 58732523

IUPAC3-methyl-4-(oxan-2-yloxy)butanal
SMILESCC(CC=O)COC1CCCCO1
InChIInChI=1S/C10H18O3/c1-9(5-6-11)8-13-10-4-2-3-7-12-10/h6,9-10H,2-5,7-8H2,1H3
InChIKeyCSDPTDSQXVUMRM-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds5

About 3-methyl-4-(oxan-2-yloxy)butanal

3-methyl-4-(oxan-2-yloxy)butanal (PubChem CID 58732523) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-methyl-4-(oxan-2-yloxy)butanal.

Molecular Properties

Compound Name3-methyl-4-(oxan-2-yloxy)butanal
PubChem CID58732523
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-methyl-4-(oxan-2-yloxy)butanal
SMILESCC(CC=O)COC1CCCCO1
InChIInChI=1S/C10H18O3/c1-9(5-6-11)8-13-10-4-2-3-7-12-10/h6,9-10H,2-5,7-8H2,1H3
InChIKeyCSDPTDSQXVUMRM-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
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

(3R)-3-methyl-12-(oxan-2-yloxy)dodecanal
CID 10469994
(3S)-3-methyl-6-(oxolan-2-yloxy)hexanal
CID 18601301
2-[(2R)-2-methylpentoxy]oxane
CID 57327472
2-[(2R)-4-iodo-2-methylbutoxy]oxane
CID 11779415
2-(2,3,3-trimethylbutoxy)oxane
CID 145356481
2-(2-methylpent-4-ynoxy)oxane
CID 143125735
2,6-dimethyl-7-(oxan-2-yloxy)heptan-1-ol
CID 85158047
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
2-[(E,2R)-4-iodo-2-methylpent-3-enoxy]oxane
CID 10870601
[2-methyl-3-(oxan-2-yloxy)propyl]-tritritiooxysilane
CID 140697805

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxan-2-yloxy)butanal?
The IUPAC name of 3-methyl-4-(oxan-2-yloxy)butanal (CID 58732523) is 3-methyl-4-(oxan-2-yloxy)butanal.
What is the SMILES notation for 3-methyl-4-(oxan-2-yloxy)butanal?
The canonical SMILES for 3-methyl-4-(oxan-2-yloxy)butanal is CC(CC=O)COC1CCCCO1.
What is the InChIKey of 3-methyl-4-(oxan-2-yloxy)butanal?
The InChIKey is CSDPTDSQXVUMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(5-6-11)8-13-10-4-2-3-7-12-10/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 3-methyl-4-(oxan-2-yloxy)butanal?
3-methyl-4-(oxan-2-yloxy)butanal has a molecular weight of 186.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxan-2-yloxy)butanal is sourced from PubChem (CID 58732523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).