9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate

C21H31ClO5 — CID 87428401

IUPAC9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate
SMILESCc1c(Cl)c(O)c(CCCCCCCCCOC(=O)C(C)C)c(O)c1C=O
InChIInChI=1S/C21H31ClO5/c1-14(2)21(26)27-12-10-8-6-4-5-7-9-11-16-19(24)17(13-23)15(3)18(22)20(16)25/h13-14,24-25H,4-12H2,1-3H3
InChIKeyNYBCDYYNZLNPOI-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.34
Rot. Bonds12

About 9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate

9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate (PubChem CID 87428401) has the molecular formula C21H31ClO5 and a molecular weight of 398.93 g/mol. Its IUPAC name is 9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate.

Molecular Properties

Compound Name9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate
PubChem CID87428401
Molecular FormulaC21H31ClO5
Molecular Weight398.93 g/mol
Exact Mass398.19
IUPAC Name9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate
SMILESCc1c(Cl)c(O)c(CCCCCCCCCOC(=O)C(C)C)c(O)c1C=O
InChIInChI=1S/C21H31ClO5/c1-14(2)21(26)27-12-10-8-6-4-5-7-9-11-16-19(24)17(13-23)15(3)18(22)20(16)25/h13-14,24-25H,4-12H2,1-3H3
InChIKeyNYBCDYYNZLNPOI-UHFFFAOYSA-N
XLogP5.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
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

[8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate
CID 134817494
8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)octyl 2,2-dimethylpropanoate
CID 87428486
(3-hydroxy-2-methoxypropyl) 10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)decanoate
CID 88557331
5-chloro-2,4-dihydroxy-6-methyl-3-[(E)-8-(2-methylpropoxy)oct-1-enyl]benzaldehyde
CID 140620609
[5-(2-chloro-6-formyl-3,5-dihydroxy-4-methylphenyl)-4-oxopentyl] acetate
CID 11267463
[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate
CID 123989170
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
6-methoxyhexyl 2-methylpropanoate
CID 135199835
8-aminooctyl 2-methylpropanoate
CID 88886116
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
(E)-10-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,2,8-trimethyldec-8-enoic acid
CID 141335763
5-chloro-2,4-dihydroxy-6-methyl-3-(7-methylocta-2,6-dienyl)benzaldehyde
CID 123701878

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate?
The IUPAC name of 9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate (CID 87428401) is 9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate.
What is the SMILES notation for 9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate?
The canonical SMILES for 9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate is Cc1c(Cl)c(O)c(CCCCCCCCCOC(=O)C(C)C)c(O)c1C=O.
What is the InChIKey of 9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate?
The InChIKey is NYBCDYYNZLNPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO5/c1-14(2)21(26)27-12-10-8-6-4-5-7-9-11-16-19(24)17(13-23)15(3)18(22)20(16)25/h13-14,24-25H,4-12H2,1-3H3.
What are the key properties of 9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate?
9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate has a molecular weight of 398.93 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)nonyl 2-methylpropanoate is sourced from PubChem (CID 87428401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).