5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde

C22H28O4 — CID 170294844

IUPAC5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde
SMILESCCC(c1cc(C)c(OC)c(OC)c1)C(C)c1cc(C)c(O)c(C=O)c1
InChIInChI=1S/C22H28O4/c1-7-19(17-9-14(3)22(26-6)20(11-17)25-5)15(4)16-8-13(2)21(24)18(10-16)12-23/h8-12,15,19,24H,7H2,1-6H3
InChIKeyVYBSHEGRZBTSPC-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.14
Rot. Bonds7

About 5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde

5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde (PubChem CID 170294844) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde.

Molecular Properties

Compound Name5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde
PubChem CID170294844
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde
SMILESCCC(c1cc(C)c(OC)c(OC)c1)C(C)c1cc(C)c(O)c(C=O)c1
InChIInChI=1S/C22H28O4/c1-7-19(17-9-14(3)22(26-6)20(11-17)25-5)15(4)16-8-13(2)21(24)18(10-16)12-23/h8-12,15,19,24H,7H2,1-6H3
InChIKeyVYBSHEGRZBTSPC-UHFFFAOYSA-N
XLogP5.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-methyl-5-propan-2-ylbenzaldehyde
CID 71330905
5-(1-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298695
2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117321873
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
CID 170828630
2-(3,4-dimethoxy-5-methylphenyl)propan-1-amine
CID 117299386
5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde
CID 117350636
2-(3,4-dimethoxy-5-methylphenyl)-2-hydroxyacetic acid
CID 117325097
3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870839
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
CID 87078799
5-ethoxy-2-hydroxy-3-methoxybenzaldehyde
CID 134891933
2-hydroxy-3-methoxy-5-propylbenzaldehyde
CID 14315769
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde?
The IUPAC name of 5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde (CID 170294844) is 5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde.
What is the SMILES notation for 5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde?
The canonical SMILES for 5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde is CCC(c1cc(C)c(OC)c(OC)c1)C(C)c1cc(C)c(O)c(C=O)c1.
What is the InChIKey of 5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde?
The InChIKey is VYBSHEGRZBTSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-7-19(17-9-14(3)22(26-6)20(11-17)25-5)15(4)16-8-13(2)21(24)18(10-16)12-23/h8-12,15,19,24H,7H2,1-6H3.
What are the key properties of 5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde?
5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde has a molecular weight of 356.46 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dimethoxy-5-methylphenyl)pentan-2-yl]-2-hydroxy-3-methylbenzaldehyde is sourced from PubChem (CID 170294844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).