8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate

C21H31ClO5 — CID 87428486

IUPAC8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate
SMILESCc1c(Cl)c(O)c(CCCCCCCCOC(=O)C(C)(C)C)c(O)c1C=O
InChIInChI=1S/C21H31ClO5/c1-14-16(13-23)18(24)15(19(25)17(14)22)11-9-7-5-6-8-10-12-27-20(26)21(2,3)4/h13,24-25H,5-12H2,1-4H3
InChIKeyGINLQUUVILRQKV-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.34
Rot. Bonds10

About 8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate

8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate (PubChem CID 87428486) has the molecular formula C21H31ClO5 and a molecular weight of 398.93 g/mol. Its IUPAC name is 8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate
PubChem CID87428486
Molecular FormulaC21H31ClO5
Molecular Weight398.93 g/mol
Exact Mass398.19
IUPAC Name8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate
SMILESCc1c(Cl)c(O)c(CCCCCCCCOC(=O)C(C)(C)C)c(O)c1C=O
InChIInChI=1S/C21H31ClO5/c1-14-16(13-23)18(24)15(19(25)17(14)22)11-9-7-5-6-8-10-12-27-20(26)21(2,3)4/h13,24-25H,5-12H2,1-4H3
InChIKeyGINLQUUVILRQKV-UHFFFAOYSA-N
XLogP5.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate
CID 87428401
[(E)-7-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-5-methylhept-5-enyl] 2,2-dimethylpropanoate
CID 86701339
(3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate
CID 88557331
tert-butyl-dimethyl-[(E)-non-6-enoxy]silane;6-[tert-butyl(dimethyl)silyl]oxyhexanal;tert-butyl(trimethyl)silane;[(E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)oct-6-enyl] 2,2-dimethylpropanoate;ethene;hexane-1,6-diol;bis([(E)-non-6-enyl] 2,2-dimethylpropanoate)
CID 158880632
[8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate
CID 134817494
(E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid
CID 141335763
5-chloro-3-[(1E,8E)-11,11-dimethyl-10-oxododeca-1,8-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 88557346
heptadecyl 2,2-dimethylpropanoate
CID 568514
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
CID 71425988
11-[chloro(dimethyl)silyl]undecyl 2,2-dimethylpropanoate
CID 101408302
4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate
CID 142678963

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate?
The IUPAC name of 8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate (CID 87428486) is 8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate.
What is the SMILES notation for 8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate?
The canonical SMILES for 8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate is Cc1c(Cl)c(O)c(CCCCCCCCOC(=O)C(C)(C)C)c(O)c1C=O.
What is the InChIKey of 8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate?
The InChIKey is GINLQUUVILRQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO5/c1-14-16(13-23)18(24)15(19(25)17(14)22)11-9-7-5-6-8-10-12-27-20(26)21(2,3)4/h13,24-25H,5-12H2,1-4H3.
What are the key properties of 8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate?
8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate has a molecular weight of 398.93 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate is sourced from PubChem (CID 87428486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).