3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

C18H24O3 — CID 87428975

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O
InChIInChI=1S/C18H24O3/c1-12(2)6-5-7-13(3)8-9-15-17(20)10-14(4)16(11-19)18(15)21/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+
InChIKeySXOCWLUWTFGULD-MDWZMJQESA-N
MW288.39 g/mol
LogP4.45
Rot. Bonds6

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (PubChem CID 87428975) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
PubChem CID87428975
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O
InChIInChI=1S/C18H24O3/c1-12(2)6-5-7-13(3)8-9-15-17(20)10-14(4)16(11-19)18(15)21/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+
InChIKeySXOCWLUWTFGULD-MDWZMJQESA-N
XLogP4.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.45
H-Bond Donors ≤ 52
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 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (CID 87428975) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is CC(C)=CCC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The InChIKey is SXOCWLUWTFGULD-MDWZMJQESA-N. The full InChI is InChI=1S/C18H24O3/c1-12(2)6-5-7-13(3)8-9-15-17(20)10-14(4)16(11-19)18(15)21/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde has a molecular weight of 288.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is sourced from PubChem (CID 87428975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).