[8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate

C22H33ClO5 — CID 134817494

IUPAC[8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate
SMILESCc1c(Cl)c(O)c(CCC(C)CCC(C)CCOC(=O)C(C)C)c(O)c1C=O
InChIInChI=1S/C22H33ClO5/c1-13(2)22(27)28-11-10-15(4)7-6-14(3)8-9-17-20(25)18(12-24)16(5)19(23)21(17)26/h12-15,25-26H,6-11H2,1-5H3
InChIKeyKGFONVRFEGFSNG-UHFFFAOYSA-N
MW412.95 g/mol
LogP5.45
Rot. Bonds11

About [8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate

[8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate (PubChem CID 134817494) has the molecular formula C22H33ClO5 and a molecular weight of 412.95 g/mol. Its IUPAC name is [8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate.

Molecular Properties

Compound Name[8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate
PubChem CID134817494
Molecular FormulaC22H33ClO5
Molecular Weight412.95 g/mol
Exact Mass412.20
IUPAC Name[8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate
SMILESCc1c(Cl)c(O)c(CCC(C)CCC(C)CCOC(=O)C(C)C)c(O)c1C=O
InChIInChI=1S/C22H33ClO5/c1-13(2)22(27)28-11-10-15(4)7-6-14(3)8-9-17-20(25)18(12-24)16(5)19(23)21(17)26/h12-15,25-26H,6-11H2,1-5H3
InChIKeyKGFONVRFEGFSNG-UHFFFAOYSA-N
XLogP5.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate?
The IUPAC name of [8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate (CID 134817494) is [8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate.
What is the SMILES notation for [8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate?
The canonical SMILES for [8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate is Cc1c(Cl)c(O)c(CCC(C)CCC(C)CCOC(=O)C(C)C)c(O)c1C=O.
What is the InChIKey of [8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate?
The InChIKey is KGFONVRFEGFSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClO5/c1-13(2)22(27)28-11-10-15(4)7-6-14(3)8-9-17-20(25)18(12-24)16(5)19(23)21(17)26/h12-15,25-26H,6-11H2,1-5H3.
What are the key properties of [8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate?
[8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethyloctyl] 2-methylpropanoate has a molecular weight of 412.95 g/mol, XLogP of 5.45, 11 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)-3,6-dimethyloctyl] 2-methylpropanoate is sourced from PubChem (CID 134817494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).