4,4-dimethyl-5-(oxan-2-yloxy)pentanal

C12H22O3 — CID 14059378

IUPAC4,4-dimethyl-5-(oxan-2-yloxy)pentanal
SMILESCC(C)(CCC=O)COC1CCCCO1
InChIInChI=1S/C12H22O3/c1-12(2,7-5-8-13)10-15-11-6-3-4-9-14-11/h8,11H,3-7,9-10H2,1-2H3
InChIKeyNXVGENPMCVOAKM-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds6

About 4,4-dimethyl-5-(oxan-2-yloxy)pentanal

4,4-dimethyl-5-(oxan-2-yloxy)pentanal (PubChem CID 14059378) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4,4-dimethyl-5-(oxan-2-yloxy)pentanal.

Molecular Properties

Compound Name4,4-dimethyl-5-(oxan-2-yloxy)pentanal
PubChem CID14059378
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4,4-dimethyl-5-(oxan-2-yloxy)pentanal
SMILESCC(C)(CCC=O)COC1CCCCO1
InChIInChI=1S/C12H22O3/c1-12(2,7-5-8-13)10-15-11-6-3-4-9-14-11/h8,11H,3-7,9-10H2,1-2H3
InChIKeyNXVGENPMCVOAKM-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-5-(oxan-2-yloxy)pentanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(oxan-2-yloxy)pentanal?
The IUPAC name of 4,4-dimethyl-5-(oxan-2-yloxy)pentanal (CID 14059378) is 4,4-dimethyl-5-(oxan-2-yloxy)pentanal.
What is the SMILES notation for 4,4-dimethyl-5-(oxan-2-yloxy)pentanal?
The canonical SMILES for 4,4-dimethyl-5-(oxan-2-yloxy)pentanal is CC(C)(CCC=O)COC1CCCCO1.
What is the InChIKey of 4,4-dimethyl-5-(oxan-2-yloxy)pentanal?
The InChIKey is NXVGENPMCVOAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-12(2,7-5-8-13)10-15-11-6-3-4-9-14-11/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(oxan-2-yloxy)pentanal?
4,4-dimethyl-5-(oxan-2-yloxy)pentanal has a molecular weight of 214.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(oxan-2-yloxy)pentanal is sourced from PubChem (CID 14059378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).