4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde

C18H20O4 — CID 160578055

IUPAC4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde
SMILESCc1c(O)ccc(C=O)c1C.Cc1cc(C=O)c(C)cc1O
InChIInChI=1S/2C9H10O2/c1-6-4-9(11)7(2)3-8(6)5-10;1-6-7(2)9(11)4-3-8(6)5-10/h2*3-5,11H,1-2H3
InChIKeyRBKHEBYWIHILQH-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.64
Rot. Bonds2

About 4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde

4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde (PubChem CID 160578055) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde
PubChem CID160578055
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde
SMILESCc1c(O)ccc(C=O)c1C.Cc1cc(C=O)c(C)cc1O
InChIInChI=1S/2C9H10O2/c1-6-4-9(11)7(2)3-8(6)5-10;1-6-7(2)9(11)4-3-8(6)5-10/h2*3-5,11H,1-2H3
InChIKeyRBKHEBYWIHILQH-UHFFFAOYSA-N
XLogP3.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde?
The IUPAC name of 4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde (CID 160578055) is 4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde?
The canonical SMILES for 4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde is Cc1c(O)ccc(C=O)c1C.Cc1cc(C=O)c(C)cc1O.
What is the InChIKey of 4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde?
The InChIKey is RBKHEBYWIHILQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2/c1-6-4-9(11)7(2)3-8(6)5-10;1-6-7(2)9(11)4-3-8(6)5-10/h2*3-5,11H,1-2H3.
What are the key properties of 4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde?
4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde has a molecular weight of 300.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethylbenzaldehyde;4-hydroxy-2,5-dimethylbenzaldehyde is sourced from PubChem (CID 160578055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).