5-benzyl-2,2-dimethyloxane-4-carbaldehyde

C15H20O2 — CID 13416051

IUPAC5-benzyl-2,2-dimethyloxane-4-carbaldehyde
SMILESCC1(C)CC(C=O)C(Cc2ccccc2)CO1
InChIInChI=1S/C15H20O2/c1-15(2)9-14(10-16)13(11-17-15)8-12-6-4-3-5-7-12/h3-7,10,13-14H,8-9,11H2,1-2H3
InChIKeyBDXJXCCUTCPKJG-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.86
Rot. Bonds3

About 5-benzyl-2,2-dimethyloxane-4-carbaldehyde

5-benzyl-2,2-dimethyloxane-4-carbaldehyde (PubChem CID 13416051) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 5-benzyl-2,2-dimethyloxane-4-carbaldehyde.

Molecular Properties

Compound Name5-benzyl-2,2-dimethyloxane-4-carbaldehyde
PubChem CID13416051
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name5-benzyl-2,2-dimethyloxane-4-carbaldehyde
SMILESCC1(C)CC(C=O)C(Cc2ccccc2)CO1
InChIInChI=1S/C15H20O2/c1-15(2)9-14(10-16)13(11-17-15)8-12-6-4-3-5-7-12/h3-7,10,13-14H,8-9,11H2,1-2H3
InChIKeyBDXJXCCUTCPKJG-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-benzyl-2,2-dimethyloxane-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-3-methyloxolan-2-one
CID 86193814
(3R,4S)-3,4-dibenzyloxolan-2-one
CID 14546898
1-benzyl-3-(5,5-dimethyloxolan-3-yl)urea
CID 130792779
(4R,6R)-6-benzyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 42600180
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
1-[(4R)-2,2-dimethyloxan-4-yl]-2-phenylethanone
CID 915167
3-(2-benzyl-4-oxocyclopentyl)-2-methylbut-2-enal
CID 139608734
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
2-[[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-yl]methyl]benzaldehyde
CID 18944247
(6S,7aR)-6-benzyl-3,3,7a-trimethyl-6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 15362452
(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11782220

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,2-dimethyloxane-4-carbaldehyde?
The IUPAC name of 5-benzyl-2,2-dimethyloxane-4-carbaldehyde (CID 13416051) is 5-benzyl-2,2-dimethyloxane-4-carbaldehyde.
What is the SMILES notation for 5-benzyl-2,2-dimethyloxane-4-carbaldehyde?
The canonical SMILES for 5-benzyl-2,2-dimethyloxane-4-carbaldehyde is CC1(C)CC(C=O)C(Cc2ccccc2)CO1.
What is the InChIKey of 5-benzyl-2,2-dimethyloxane-4-carbaldehyde?
The InChIKey is BDXJXCCUTCPKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-15(2)9-14(10-16)13(11-17-15)8-12-6-4-3-5-7-12/h3-7,10,13-14H,8-9,11H2,1-2H3.
What are the key properties of 5-benzyl-2,2-dimethyloxane-4-carbaldehyde?
5-benzyl-2,2-dimethyloxane-4-carbaldehyde has a molecular weight of 232.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,2-dimethyloxane-4-carbaldehyde is sourced from PubChem (CID 13416051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).