4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde

C18H24O3 — CID 6444289

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H24O3/c1-14(2)6-5-7-15(3)10-11-21-17-9-8-16(13-19)12-18(17)20-4/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
InChIKeySRLAFDUAEAXGBA-XNTDXEJSSA-N
MW288.39 g/mol
LogP4.58
Rot. Bonds8

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde (PubChem CID 6444289) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde
PubChem CID6444289
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H24O3/c1-14(2)6-5-7-15(3)10-11-21-17-9-8-16(13-19)12-18(17)20-4/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+
InChIKeySRLAFDUAEAXGBA-XNTDXEJSSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.58
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 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde (CID 6444289) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde?
The InChIKey is SRLAFDUAEAXGBA-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H24O3/c1-14(2)6-5-7-15(3)10-11-21-17-9-8-16(13-19)12-18(17)20-4/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde?
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde has a molecular weight of 288.39 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 6444289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).