3,5-dimethylphthalaldehyde

C10H10O2 — CID 23156924

IUPAC3,5-dimethylphthalaldehyde
SMILESCc1cc(C)c(C=O)c(C=O)c1
InChIInChI=1S/C10H10O2/c1-7-3-8(2)10(6-12)9(4-7)5-11/h3-6H,1-2H3
InChIKeyDCVXVYJUGHACBM-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.93
Rot. Bonds2

About 3,5-dimethylphthalaldehyde

3,5-dimethylphthalaldehyde (PubChem CID 23156924) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3,5-dimethylphthalaldehyde.

Molecular Properties

Compound Name3,5-dimethylphthalaldehyde
PubChem CID23156924
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name3,5-dimethylphthalaldehyde
SMILESCc1cc(C)c(C=O)c(C=O)c1
InChIInChI=1S/C10H10O2/c1-7-3-8(2)10(6-12)9(4-7)5-11/h3-6H,1-2H3
InChIKeyDCVXVYJUGHACBM-UHFFFAOYSA-N
XLogP1.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylphthalaldehyde?
The IUPAC name of 3,5-dimethylphthalaldehyde (CID 23156924) is 3,5-dimethylphthalaldehyde.
What is the SMILES notation for 3,5-dimethylphthalaldehyde?
The canonical SMILES for 3,5-dimethylphthalaldehyde is Cc1cc(C)c(C=O)c(C=O)c1.
What is the InChIKey of 3,5-dimethylphthalaldehyde?
The InChIKey is DCVXVYJUGHACBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-7-3-8(2)10(6-12)9(4-7)5-11/h3-6H,1-2H3.
What are the key properties of 3,5-dimethylphthalaldehyde?
3,5-dimethylphthalaldehyde has a molecular weight of 162.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylphthalaldehyde is sourced from PubChem (CID 23156924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).