2,2-dimethyl-3-(oxan-4-yl)propanal

C10H18O2 — CID 87406928

IUPAC2,2-dimethyl-3-(oxan-4-yl)propanal
SMILESCC(C)(C=O)CC1CCOCC1
InChIInChI=1S/C10H18O2/c1-10(2,8-11)7-9-3-5-12-6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyDBYWZALBVDIRKM-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds3

About 2,2-dimethyl-3-(oxan-4-yl)propanal

2,2-dimethyl-3-(oxan-4-yl)propanal (PubChem CID 87406928) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxan-4-yl)propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxan-4-yl)propanal
PubChem CID87406928
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,2-dimethyl-3-(oxan-4-yl)propanal
SMILESCC(C)(C=O)CC1CCOCC1
InChIInChI=1S/C10H18O2/c1-10(2,8-11)7-9-3-5-12-6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyDBYWZALBVDIRKM-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-1-(oxan-4-yl)propan-2-amine
CID 82237683
2-(oxan-4-yl)acetaldehyde;propane
CID 145213291
2-methyl-2-(oxan-4-ylmethyl)butan-1-ol
CID 66058541
4-[2-(bromomethyl)-2-methylbutyl]oxane
CID 66050045
(3S)-3-(2,2-dimethylpropyl)oxolane
CID 139100718
2-methyl-2-[[5-(2-methylpropanoyl)oxan-3-yl]methyl]-3-(oxan-4-yl)propanal
CID 138474530
4-[2-hydroxy-1-(oxan-4-yl)propan-2-yl]phenol
CID 83075141
2-ethyl-2-(oxan-4-ylmethyl)propane-1,3-diol
CID 79450037
3,3-dimethyl-1-(oxan-4-yl)butan-2-ol
CID 62606524
N-tert-butyl-3,3-dimethyl-4-(oxan-4-yl)butan-1-amine
CID 81033927
3-methyl-1-(oxan-4-yl)butane-2,3-diol
CID 103448944
methyl 2,2-difluoro-3-(oxan-4-yl)propanoate
CID 105461465

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(oxan-4-yl)propanal?
The IUPAC name of 2,2-dimethyl-3-(oxan-4-yl)propanal (CID 87406928) is 2,2-dimethyl-3-(oxan-4-yl)propanal.
What is the SMILES notation for 2,2-dimethyl-3-(oxan-4-yl)propanal?
The canonical SMILES for 2,2-dimethyl-3-(oxan-4-yl)propanal is CC(C)(C=O)CC1CCOCC1.
What is the InChIKey of 2,2-dimethyl-3-(oxan-4-yl)propanal?
The InChIKey is DBYWZALBVDIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-10(2,8-11)7-9-3-5-12-6-4-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(oxan-4-yl)propanal?
2,2-dimethyl-3-(oxan-4-yl)propanal has a molecular weight of 170.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(oxan-4-yl)propanal is sourced from PubChem (CID 87406928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).