5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde

C17H21ClO3 — CID 123701878

IUPAC5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde
SMILESCC(C)=CCCC=CCc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C17H21ClO3/c1-11(2)8-6-4-5-7-9-13-16(20)14(10-19)12(3)15(18)17(13)21/h5,7-8,10,20-21H,4,6,9H2,1-3H3
InChIKeyVAUWGLXQIMCQPV-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.72
Rot. Bonds6

About 5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde

5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde (PubChem CID 123701878) has the molecular formula C17H21ClO3 and a molecular weight of 308.81 g/mol. Its IUPAC name is 5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde
PubChem CID123701878
Molecular FormulaC17H21ClO3
Molecular Weight308.81 g/mol
Exact Mass308.12
IUPAC Name5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde
SMILESCC(C)=CCCC=CCc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C17H21ClO3/c1-11(2)8-6-4-5-7-9-13-16(20)14(10-19)12(3)15(18)17(13)21/h5,7-8,10,20-21H,4,6,9H2,1-3H3
InChIKeyVAUWGLXQIMCQPV-UHFFFAOYSA-N
XLogP4.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde?
The IUPAC name of 5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde (CID 123701878) is 5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde.
What is the SMILES notation for 5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde?
The canonical SMILES for 5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde is CC(C)=CCCC=CCc1c(O)c(Cl)c(C)c(C=O)c1O.
What is the InChIKey of 5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde?
The InChIKey is VAUWGLXQIMCQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO3/c1-11(2)8-6-4-5-7-9-13-16(20)14(10-19)12(3)15(18)17(13)21/h5,7-8,10,20-21H,4,6,9H2,1-3H3.
What are the key properties of 5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde?
5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde has a molecular weight of 308.81 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde is sourced from PubChem (CID 123701878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).