5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol

C27H38O3S — CID 143055020

IUPAC5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C)c(C=O)c1.CS
InChIInChI=1S/C26H34O3.CH4S/c1-8-26(9-2,22-11-10-18(3)20(15-22)16-27)21-12-13-23(19(4)14-21)29-17-24(28)25(5,6)7;1-2/h10-16H,8-9,17H2,1-7H3;2H,1H3
InChIKeySVBWPJHDLPEGBT-UHFFFAOYSA-N
MW442.67 g/mol
LogP6.76
Rot. Bonds8

About 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol

5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol (PubChem CID 143055020) has the molecular formula C27H38O3S and a molecular weight of 442.67 g/mol. Its IUPAC name is 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol.

Molecular Properties

Compound Name5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
PubChem CID143055020
Molecular FormulaC27H38O3S
Molecular Weight442.67 g/mol
Exact Mass442.25
IUPAC Name5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C)c(C=O)c1.CS
InChIInChI=1S/C26H34O3.CH4S/c1-8-26(9-2,22-11-10-18(3)20(15-22)16-27)21-12-13-23(19(4)14-21)29-17-24(28)25(5,6)7;1-2/h10-16H,8-9,17H2,1-7H3;2H,1H3
InChIKeySVBWPJHDLPEGBT-UHFFFAOYSA-N
XLogP6.76
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
CID 143054655
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
3,3-dimethyl-1-[2-methyl-4-[3-[4-methyl-5-(methylsulfonylmethyl)thiophen-2-yl]pentan-3-yl]phenoxy]butan-2-one
CID 10073151
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 11328417
2-[acetyl-[[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
CID 10480925
(E,3Z)-3-(aminomethylidene)-5-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]phenyl]hex-4-enoic acid
CID 143366104

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol?
The IUPAC name of 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol (CID 143055020) is 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol.
What is the SMILES notation for 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol?
The canonical SMILES for 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C)c(C=O)c1.CS.
What is the InChIKey of 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol?
The InChIKey is SVBWPJHDLPEGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3.CH4S/c1-8-26(9-2,22-11-10-18(3)20(15-22)16-27)21-12-13-23(19(4)14-21)29-17-24(28)25(5,6)7;1-2/h10-16H,8-9,17H2,1-7H3;2H,1H3.
What are the key properties of 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol?
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol has a molecular weight of 442.67 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol is sourced from PubChem (CID 143055020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).