5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde

C22H31ClO4 — CID 157464663

IUPAC5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde
SMILESC/C(=C\CCC(C)CO)CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C22H31ClO4/c1-14(6-5-7-16(3)12-24)8-9-15(2)10-11-18-21(26)19(13-25)17(4)20(23)22(18)27/h6,10,13,16,24,26-27H,5,7-9,11-12H2,1-4H3/b14-6+,15-10+
InChIKeyHWEYRHAENWIFFN-ADKIHMAASA-N
MW394.94 g/mol
LogP5.50
Rot. Bonds10

About 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde

5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde (PubChem CID 157464663) has the molecular formula C22H31ClO4 and a molecular weight of 394.94 g/mol. Its IUPAC name is 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde
PubChem CID157464663
Molecular FormulaC22H31ClO4
Molecular Weight394.94 g/mol
Exact Mass394.19
IUPAC Name5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde
SMILESC/C(=C\CCC(C)CO)CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIInChI=1S/C22H31ClO4/c1-14(6-5-7-16(3)12-24)8-9-15(2)10-11-18-21(26)19(13-25)17(4)20(23)22(18)27/h6,10,13,16,24,26-27H,5,7-9,11-12H2,1-4H3/b14-6+,15-10+
InChIKeyHWEYRHAENWIFFN-ADKIHMAASA-N
XLogP5.50
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.94
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-[(10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 162983933
[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate
CID 123989170
5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde
CID 123701878
5-chloro-2,4-dihydroxy-3-[(2E,6E,8E)-8-methoxy-3,7,9-trimethylundeca-2,6,8-trienyl]-6-methylbenzaldehyde
CID 135191935
(E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid
CID 141335763
[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate
CID 86701339
5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 76512809
2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5317377
[8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate
CID 134817494
[8-[3-chloro-2,6-dihydroxy-5-(hydroxymethyl)-4-methylphenyl]-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate
CID 76512831
5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-(hydroxymethyl)-5-[(1R,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
CID 125416233
5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
CID 11704751

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde?
The IUPAC name of 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde (CID 157464663) is 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde.
What is the SMILES notation for 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde?
The canonical SMILES for 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde is C/C(=C\CCC(C)CO)CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O.
What is the InChIKey of 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde?
The InChIKey is HWEYRHAENWIFFN-ADKIHMAASA-N. The full InChI is InChI=1S/C22H31ClO4/c1-14(6-5-7-16(3)12-24)8-9-15(2)10-11-18-21(26)19(13-25)17(4)20(23)22(18)27/h6,10,13,16,24,26-27H,5,7-9,11-12H2,1-4H3/b14-6+,15-10+.
What are the key properties of 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde?
5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde has a molecular weight of 394.94 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde is sourced from PubChem (CID 157464663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).