cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde

C16H22O4 — CID 160868308

IUPACcyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1O.O=C(O)C1CCCCC1
InChIInChI=1S/C9H10O2.C7H12O2/c1-6-3-8(5-10)4-7(2)9(6)11;8-7(9)6-4-2-1-3-5-6/h3-5,11H,1-2H3;6H,1-5H2,(H,8,9)
InChIKeySLKQWXASSNCZKJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.47
Rot. Bonds2

About cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde

cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde (PubChem CID 160868308) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde
PubChem CID160868308
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namecyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1O.O=C(O)C1CCCCC1
InChIInChI=1S/C9H10O2.C7H12O2/c1-6-3-8(5-10)4-7(2)9(6)11;8-7(9)6-4-2-1-3-5-6/h3-5,11H,1-2H3;6H,1-5H2,(H,8,9)
InChIKeySLKQWXASSNCZKJ-UHFFFAOYSA-N
XLogP3.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
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 cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde?
The IUPAC name of cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde (CID 160868308) is cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde.
What is the SMILES notation for cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde?
The canonical SMILES for cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde is Cc1cc(C=O)cc(C)c1O.O=C(O)C1CCCCC1.
What is the InChIKey of cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde?
The InChIKey is SLKQWXASSNCZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C7H12O2/c1-6-3-8(5-10)4-7(2)9(6)11;8-7(9)6-4-2-1-3-5-6/h3-5,11H,1-2H3;6H,1-5H2,(H,8,9).
What are the key properties of cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde?
cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde has a molecular weight of 278.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 160868308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).