2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane

C13H28O3 — CID 144518503

IUPAC2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane
SMILESCC.COC.C[C@@H]1CCC(CC=O)O[C@@H]1C
InChIInChI=1S/C9H16O2.C2H6O.C2H6/c1-7-3-4-9(5-6-10)11-8(7)2;1-3-2;1-2/h6-9H,3-5H2,1-2H3;1-2H3;1-2H3/t7-,8-,9?;;/m1../s1
InChIKeyPOYPAKSRGXQCKP-OBZSKFQASA-N
MW232.36 g/mol
LogP3.07
Rot. Bonds2

About 2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane

2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane (PubChem CID 144518503) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane.

Molecular Properties

Compound Name2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane
PubChem CID144518503
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane
SMILESCC.COC.C[C@@H]1CCC(CC=O)O[C@@H]1C
InChIInChI=1S/C9H16O2.C2H6O.C2H6/c1-7-3-4-9(5-6-10)11-8(7)2;1-3-2;1-2/h6-9H,3-5H2,1-2H3;1-2H3;1-2H3/t7-,8-,9?;;/m1../s1
InChIKeyPOYPAKSRGXQCKP-OBZSKFQASA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 53.07
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

2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)-
CID 89285
3,7-Dimethyl-7-ethoxyoctanal
CID 160707
2-(Propan-2-yl)oxane-4-carbaldehyde
CID 12359837
3-(2-Methylpropyl)oxan-4-one
CID 83479899
2-Methyl-2-(oxan-2-yl)propanal
CID 84716620
2-(Oxan-2-yl)cyclohexan-1-one
CID 10655030
1-(Oxan-2-yl)cyclobutane-1-carbaldehyde
CID 134690868
1-(Oxan-2-yl)cyclopropane-1-carbaldehyde
CID 137949910
2-[(2R,6S)-6-methyloxan-2-yl]acetaldehyde
CID 14157801
3,3-Dimethyl-1-(oxan-2-yl)butan-2-one
CID 12955156
7-[(2R,3S)-2-octyloxan-3-yl]heptanal
CID 53760069
2-(1,1,1-Trifluoro-4-methylpentan-2-yl)oxan-4-one
CID 123421370

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane?
The IUPAC name of 2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane (CID 144518503) is 2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane.
What is the SMILES notation for 2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane?
The canonical SMILES for 2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane is CC.COC.C[C@@H]1CCC(CC=O)O[C@@H]1C.
What is the InChIKey of 2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane?
The InChIKey is POYPAKSRGXQCKP-OBZSKFQASA-N. The full InChI is InChI=1S/C9H16O2.C2H6O.C2H6/c1-7-3-4-9(5-6-10)11-8(7)2;1-3-2;1-2/h6-9H,3-5H2,1-2H3;1-2H3;1-2H3/t7-,8-,9?;;/m1../s1.
What are the key properties of 2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane?
2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane has a molecular weight of 232.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6R)-5,6-dimethyloxan-2-yl]acetaldehyde;ethane;methoxymethane is sourced from PubChem (CID 144518503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).