4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde

C26H40O4 — CID 91610674

IUPAC4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde
SMILESCOc1c(O)c(C(C)(C)CC=C(C)CC(C)(C)CC=C(C)C)c(C)c(C=O)c1OC
InChIInChI=1S/C26H40O4/c1-17(2)11-13-25(5,6)15-18(3)12-14-26(7,8)21-19(4)20(16-27)23(29-9)24(30-10)22(21)28/h11-12,16,28H,13-15H2,1-10H3
InChIKeyOLQYYQCQXXFZCS-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.92
Rot. Bonds10

About 4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde

4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde (PubChem CID 91610674) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde
PubChem CID91610674
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde
SMILESCOc1c(O)c(C(C)(C)CC=C(C)CC(C)(C)CC=C(C)C)c(C)c(C=O)c1OC
InChIInChI=1S/C26H40O4/c1-17(2)11-13-25(5,6)15-18(3)12-14-26(7,8)21-19(4)20(16-27)23(29-9)24(30-10)22(21)28/h11-12,16,28H,13-15H2,1-10H3
InChIKeyOLQYYQCQXXFZCS-UHFFFAOYSA-N
XLogP6.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde (CID 91610674) is 4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde is COc1c(O)c(C(C)(C)CC=C(C)CC(C)(C)CC=C(C)C)c(C)c(C=O)c1OC.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde?
The InChIKey is OLQYYQCQXXFZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-17(2)11-13-25(5,6)15-18(3)12-14-26(7,8)21-19(4)20(16-27)23(29-9)24(30-10)22(21)28/h11-12,16,28H,13-15H2,1-10H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde?
4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde has a molecular weight of 416.60 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-6-methyl-5-(2,5,7,7,10-pentamethylundeca-4,9-dien-2-yl)benzaldehyde is sourced from PubChem (CID 91610674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).