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

C18H23ClO3 — CID 6439644

IUPAC5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C18H23ClO3/c1-11(2)6-5-7-12(3)8-9-14-17(21)15(10-20)13(4)16(19)18(14)22/h6,8,10,21-22H,5,7,9H2,1-4H3/b12-8+
InChIKeyUEUMAXMCCDEOIJ-XYOKQWHBSA-N
MW322.83 g/mol
LogP5.11
Rot. Bonds6

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

5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (PubChem CID 6439644) has the molecular formula C18H23ClO3 and a molecular weight of 322.83 g/mol. Its IUPAC name is 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
PubChem CID6439644
Molecular FormulaC18H23ClO3
Molecular Weight322.83 g/mol
Exact Mass322.13
IUPAC Name5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C18H23ClO3/c1-11(2)6-5-7-12(3)8-9-14-17(21)15(10-20)13(4)16(19)18(14)22/h6,8,10,21-22H,5,7,9H2,1-4H3/b12-8+
InChIKeyUEUMAXMCCDEOIJ-XYOKQWHBSA-N
XLogP5.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.83
LogP ≤ 55.11
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 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (CID 6439644) is 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde is CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O.
What is the InChIKey of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
The InChIKey is UEUMAXMCCDEOIJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H23ClO3/c1-11(2)6-5-7-12(3)8-9-14-17(21)15(10-20)13(4)16(19)18(14)22/h6,8,10,21-22H,5,7,9H2,1-4H3/b12-8+.
What are the key properties of 5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde?
5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde has a molecular weight of 322.83 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 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-dihydroxy-6-methylbenzaldehyde is sourced from PubChem (CID 6439644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).