6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde

C11H18O3 — CID 126983868

IUPAC6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde
SMILESCC1(C2CCCO2)CCCC(C=O)O1
InChIInChI=1S/C11H18O3/c1-11(10-5-3-7-13-10)6-2-4-9(8-12)14-11/h8-10H,2-7H2,1H3
InChIKeyUZNJFTOTEJRIAF-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.69
Rot. Bonds2

About 6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde

6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde (PubChem CID 126983868) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde.

Molecular Properties

Compound Name6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde
PubChem CID126983868
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde
SMILESCC1(C2CCCO2)CCCC(C=O)O1
InChIInChI=1S/C11H18O3/c1-11(10-5-3-7-13-10)6-2-4-9(8-12)14-11/h8-10H,2-7H2,1H3
InChIKeyUZNJFTOTEJRIAF-UHFFFAOYSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde?
The IUPAC name of 6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde (CID 126983868) is 6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde.
What is the SMILES notation for 6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde?
The canonical SMILES for 6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde is CC1(C2CCCO2)CCCC(C=O)O1.
What is the InChIKey of 6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde?
The InChIKey is UZNJFTOTEJRIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(10-5-3-7-13-10)6-2-4-9(8-12)14-11/h8-10H,2-7H2,1H3.
What are the key properties of 6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde?
6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde has a molecular weight of 198.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(oxolan-2-yl)oxane-2-carbaldehyde is sourced from PubChem (CID 126983868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).