2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde

C17H18O5 — CID 159352487

IUPAC2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde
SMILESCc1cc(C)c(C=O)c(C)c1.O=Cc1c(O)cc(O)cc1O
InChIInChI=1S/C10H12O.C7H6O4/c1-7-4-8(2)10(6-11)9(3)5-7;8-3-5-6(10)1-4(9)2-7(5)11/h4-6H,1-3H3;1-3,9-11H
InChIKeyLHMSIAPYWBLMHZ-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.04
Rot. Bonds2

About 2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde

2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde (PubChem CID 159352487) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde.

Molecular Properties

Compound Name2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde
PubChem CID159352487
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde
SMILESCc1cc(C)c(C=O)c(C)c1.O=Cc1c(O)cc(O)cc1O
InChIInChI=1S/C10H12O.C7H6O4/c1-7-4-8(2)10(6-11)9(3)5-7;8-3-5-6(10)1-4(9)2-7(5)11/h4-6H,1-3H3;1-3,9-11H
InChIKeyLHMSIAPYWBLMHZ-UHFFFAOYSA-N
XLogP3.04
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde?
The IUPAC name of 2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde (CID 159352487) is 2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde.
What is the SMILES notation for 2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde?
The canonical SMILES for 2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde is Cc1cc(C)c(C=O)c(C)c1.O=Cc1c(O)cc(O)cc1O.
What is the InChIKey of 2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde?
The InChIKey is LHMSIAPYWBLMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C7H6O4/c1-7-4-8(2)10(6-11)9(3)5-7;8-3-5-6(10)1-4(9)2-7(5)11/h4-6H,1-3H3;1-3,9-11H.
What are the key properties of 2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde?
2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde has a molecular weight of 302.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trihydroxybenzaldehyde;2,4,6-trimethylbenzaldehyde is sourced from PubChem (CID 159352487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).