2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde

C20H20O5 — CID 24854386

IUPAC2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde
SMILESCC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C=O)c1O
InChIInChI=1S/C20H20O5/c1-11(2)4-5-13-6-7-15(22)18(19(13)24)20(25)17-14(10-21)8-12(3)9-16(17)23/h4,6-10,22-24H,5H2,1-3H3
InChIKeyKGZNOUBMMQKVJS-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.66
Rot. Bonds5

About 2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde

2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde (PubChem CID 24854386) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde
PubChem CID24854386
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde
SMILESCC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C=O)c1O
InChIInChI=1S/C20H20O5/c1-11(2)4-5-13-6-7-15(22)18(19(13)24)20(25)17-14(10-21)8-12(3)9-16(17)23/h4,6-10,22-24H,5H2,1-3H3
InChIKeyKGZNOUBMMQKVJS-UHFFFAOYSA-N
XLogP3.66
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde?
The IUPAC name of 2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde (CID 24854386) is 2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde.
What is the SMILES notation for 2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde?
The canonical SMILES for 2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde is CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C=O)c1O.
What is the InChIKey of 2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde?
The InChIKey is KGZNOUBMMQKVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-11(2)4-5-13-6-7-15(22)18(19(13)24)20(25)17-14(10-21)8-12(3)9-16(17)23/h4,6-10,22-24H,5H2,1-3H3.
What are the key properties of 2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde?
2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde has a molecular weight of 340.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-methylbenzaldehyde is sourced from PubChem (CID 24854386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).