5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde

C20H27ClO3 — CID 10337983

IUPAC5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(OC)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H27ClO3/c1-13(2)8-7-9-14(3)10-11-16-19(23-5)17(12-22)15(4)18(21)20(16)24-6/h8,10,12H,7,9,11H2,1-6H3/b14-10+
InChIKeyPXCIAEWMZOKYNO-GXDHUFHOSA-N
MW350.89 g/mol
LogP5.71
Rot. Bonds8

About 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde

5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde (PubChem CID 10337983) has the molecular formula C20H27ClO3 and a molecular weight of 350.89 g/mol. Its IUPAC name is 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde
PubChem CID10337983
Molecular FormulaC20H27ClO3
Molecular Weight350.89 g/mol
Exact Mass350.16
IUPAC Name5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(OC)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H27ClO3/c1-13(2)8-7-9-14(3)10-11-16-19(23-5)17(12-22)15(4)18(21)20(16)24-6/h8,10,12H,7,9,11H2,1-6H3/b14-10+
InChIKeyPXCIAEWMZOKYNO-GXDHUFHOSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 55.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde (CID 10337983) is 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde is COc1c(Cl)c(C)c(C=O)c(OC)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde?
The InChIKey is PXCIAEWMZOKYNO-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H27ClO3/c1-13(2)8-7-9-14(3)10-11-16-19(23-5)17(12-22)15(4)18(21)20(16)24-6/h8,10,12H,7,9,11H2,1-6H3/b14-10+.
What are the key properties of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde?
5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde has a molecular weight of 350.89 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde is sourced from PubChem (CID 10337983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).