2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde

C18H28O3 — CID 87720248

IUPAC2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde
SMILESCC(C)(C)COc1cc(CC=O)cc(OCC(C)(C)C)c1
InChIInChI=1S/C18H28O3/c1-17(2,3)12-20-15-9-14(7-8-19)10-16(11-15)21-13-18(4,5)6/h8-11H,7,12-13H2,1-6H3
InChIKeyFGDHWDTXCOXCCI-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.28
Rot. Bonds6

About 2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde

2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde (PubChem CID 87720248) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde
PubChem CID87720248
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde
SMILESCC(C)(C)COc1cc(CC=O)cc(OCC(C)(C)C)c1
InChIInChI=1S/C18H28O3/c1-17(2,3)12-20-15-9-14(7-8-19)10-16(11-15)21-13-18(4,5)6/h8-11H,7,12-13H2,1-6H3
InChIKeyFGDHWDTXCOXCCI-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.28
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 2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde?
The IUPAC name of 2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde (CID 87720248) is 2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde.
What is the SMILES notation for 2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde?
The canonical SMILES for 2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde is CC(C)(C)COc1cc(CC=O)cc(OCC(C)(C)C)c1.
What is the InChIKey of 2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde?
The InChIKey is FGDHWDTXCOXCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-17(2,3)12-20-15-9-14(7-8-19)10-16(11-15)21-13-18(4,5)6/h8-11H,7,12-13H2,1-6H3.
What are the key properties of 2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde?
2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde has a molecular weight of 292.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2,2-dimethylpropoxy)phenyl]acetaldehyde is sourced from PubChem (CID 87720248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).