5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde

C17H16O2 — CID 175324399

IUPAC5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde
SMILESCc1c(C=O)cc(-c2ccc(C=O)cc2)c(C)c1C
InChIInChI=1S/C17H16O2/c1-11-12(2)16(10-19)8-17(13(11)3)15-6-4-14(9-18)5-7-15/h4-10H,1-3H3
InChIKeyKKGGEFNUJJULFU-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.90
Rot. Bonds3

About 5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde

5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde (PubChem CID 175324399) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde.

Molecular Properties

Compound Name5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde
PubChem CID175324399
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde
SMILESCc1c(C=O)cc(-c2ccc(C=O)cc2)c(C)c1C
InChIInChI=1S/C17H16O2/c1-11-12(2)16(10-19)8-17(13(11)3)15-6-4-14(9-18)5-7-15/h4-10H,1-3H3
InChIKeyKKGGEFNUJJULFU-UHFFFAOYSA-N
XLogP3.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.90
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 5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde?
The IUPAC name of 5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde (CID 175324399) is 5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde.
What is the SMILES notation for 5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde?
The canonical SMILES for 5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde is Cc1c(C=O)cc(-c2ccc(C=O)cc2)c(C)c1C.
What is the InChIKey of 5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde?
The InChIKey is KKGGEFNUJJULFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-11-12(2)16(10-19)8-17(13(11)3)15-6-4-14(9-18)5-7-15/h4-10H,1-3H3.
What are the key properties of 5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde?
5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde has a molecular weight of 252.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde is sourced from PubChem (CID 175324399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).