(2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal

C19H26O3 — CID 164580112

IUPAC(2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal
SMILESCOc1ccc(C(C)(/C=C(\C)C=O)CC=C(C)C)c(OC)c1
InChIInChI=1S/C19H26O3/c1-14(2)9-10-19(4,12-15(3)13-20)17-8-7-16(21-5)11-18(17)22-6/h7-9,11-13H,10H2,1-6H3/b15-12+
InChIKeyWJBOULHRGQUQAQ-NTCAYCPXSA-N
MW302.41 g/mol
LogP4.46
Rot. Bonds7

About (2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal

(2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal (PubChem CID 164580112) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal.

Molecular Properties

Compound Name(2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal
PubChem CID164580112
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal
SMILESCOc1ccc(C(C)(/C=C(\C)C=O)CC=C(C)C)c(OC)c1
InChIInChI=1S/C19H26O3/c1-14(2)9-10-19(4,12-15(3)13-20)17-8-7-16(21-5)11-18(17)22-6/h7-9,11-13H,10H2,1-6H3/b15-12+
InChIKeyWJBOULHRGQUQAQ-NTCAYCPXSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-(2,4-dimethylphenyl)-2,4,7-trimethylocta-2,6-dienal
CID 164580149
2-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 82713060
1-(1-chloro-2-methylpropan-2-yl)-2,4-dimethoxybenzene
CID 82081448
2-(2,4-dimethoxyphenyl)-1-methoxypropan-2-amine
CID 62801794
(2R)-2-(2,4-dimethoxyphenyl)pentan-2-ol
CID 97048528
3-(2,4-dimethoxyphenyl)pentan-3-ol
CID 62801128
3-(2-hydroxy-4-methoxyphenyl)-3-methylbutanal
CID 23504356
2-(2,4-dimethoxyphenyl)-2-hydroxypropanamide
CID 62215379
2-(2,4-dimethoxyphenyl)-1-(ethylamino)propan-2-ol
CID 62774366
methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate
CID 79849072
methyl 2-(2,4-dimethoxyphenyl)-2-(2-methoxyethylamino)propanoate
CID 62541892
ethyl 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62397793

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal?
The IUPAC name of (2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal (CID 164580112) is (2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal.
What is the SMILES notation for (2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal?
The canonical SMILES for (2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal is COc1ccc(C(C)(/C=C(\C)C=O)CC=C(C)C)c(OC)c1.
What is the InChIKey of (2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal?
The InChIKey is WJBOULHRGQUQAQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H26O3/c1-14(2)9-10-19(4,12-15(3)13-20)17-8-7-16(21-5)11-18(17)22-6/h7-9,11-13H,10H2,1-6H3/b15-12+.
What are the key properties of (2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal?
(2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal has a molecular weight of 302.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(2,4-dimethoxyphenyl)-2,4,7-trimethylocta-2,6-dienal is sourced from PubChem (CID 164580112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).