tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate

C24H38O2 — CID 123609983

IUPACtert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate
SMILESC=C(CCCC(CCC)CCc1ccc(C)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38O2/c1-8-10-21(14-16-22-15-13-18(2)17-20(22)4)12-9-11-19(3)23(25)26-24(5,6)7/h13,15,17,21H,3,8-12,14,16H2,1-2,4-7H3
InChIKeyUSCXVZJDXMUXJO-UHFFFAOYSA-N
MW358.57 g/mol
LogP6.72
Rot. Bonds10

About tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate

tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate (PubChem CID 123609983) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate.

Molecular Properties

Compound Nametert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate
PubChem CID123609983
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Nametert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate
SMILESC=C(CCCC(CCC)CCc1ccc(C)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38O2/c1-8-10-21(14-16-22-15-13-18(2)17-20(22)4)12-9-11-19(3)23(25)26-24(5,6)7/h13,15,17,21H,3,8-12,14,16H2,1-2,4-7H3
InChIKeyUSCXVZJDXMUXJO-UHFFFAOYSA-N
XLogP6.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene
CID 64508226
1-[2-(2,4-dimethylphenyl)ethyl]-3-propylurea
CID 110775694
3-(2,4-dimethylphenyl)propanehydrazide
CID 116843444
tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
CID 158315004
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-methyl-2-[4-(3-methyl-4-pentylphenyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529453
tert-butyl (NZ)-N-[1-amino-2-(2,4-dimethylphenyl)ethylidene]carbamate
CID 82485646
4-(2,4-dimethylphenyl)-2-oxobutanoic acid
CID 57302764
tert-butyl N-[2-[(2,4-dimethylphenyl)methylamino]propyl]carbamate
CID 107248074
1-(4,4-dimethylhex-1-en-2-yl)-2-[3-(2,4-dimethylphenyl)propyl]hydrazine
CID 137383468
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate?
The IUPAC name of tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate (CID 123609983) is tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate.
What is the SMILES notation for tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate?
The canonical SMILES for tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate is C=C(CCCC(CCC)CCc1ccc(C)cc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate?
The InChIKey is USCXVZJDXMUXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2/c1-8-10-21(14-16-22-15-13-18(2)17-20(22)4)12-9-11-19(3)23(25)26-24(5,6)7/h13,15,17,21H,3,8-12,14,16H2,1-2,4-7H3.
What are the key properties of tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate?
tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate has a molecular weight of 358.57 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate is sourced from PubChem (CID 123609983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).