2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate

C21H38O2S — CID 178071857

IUPAC2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSC1(C(C)C)CC=C(C)CC1
InChIInChI=1S/C21H38O2S/c1-6-8-9-19(7-2)16-23-20(22)12-15-24-21(17(3)4)13-10-18(5)11-14-21/h10,17,19H,6-9,11-16H2,1-5H3
InChIKeyOSNDNNJXEAPNDT-UHFFFAOYSA-N
MW354.60 g/mol
LogP6.39
Rot. Bonds11

About 2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate

2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate (PubChem CID 178071857) has the molecular formula C21H38O2S and a molecular weight of 354.60 g/mol. Its IUPAC name is 2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate
PubChem CID178071857
Molecular FormulaC21H38O2S
Molecular Weight354.60 g/mol
Exact Mass354.26
IUPAC Name2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSC1(C(C)C)CC=C(C)CC1
InChIInChI=1S/C21H38O2S/c1-6-8-9-19(7-2)16-23-20(22)12-15-24-21(17(3)4)13-10-18(5)11-14-21/h10,17,19H,6-9,11-16H2,1-5H3
InChIKeyOSNDNNJXEAPNDT-UHFFFAOYSA-N
XLogP6.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 2-(2-hydroxyethylsulfanyl)acetate
CID 145958470
[(6Z)-3,7,11-trimethyl-9-methylsulfanyldodeca-6,10-dienyl] acetate
CID 134882503
[(6Z)-3,7,11-trimethyl-9-methylsulfinyldodeca-6,10-dienyl] acetate
CID 134928129
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086
methyl 2-[[(4R,6S)-6-methyl-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
CID 10539030
methyl 2-[[(4R,6S)-6-(hydroxymethyl)-4-propan-2-ylcyclohexen-1-yl]methylsulfanyl]acetate
CID 10707364
3,7-Dimethyloct-6-enyl 4-methylsulfanylbutanoate
CID 15597031
ethyl 3,6-dipentyl-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 18988220
14-(2-Acetyloxyethylsulfanyl)-5,9,13-trimethyltetradeca-4,8-dienoic acid
CID 53897399
3,7-Dimethyloct-6-enyl 3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59305930
3,7-Dimethyloct-6-enyl 2-methyl-2-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59620723
3,7-Dimethyloct-6-enyl 2-methyl-2-propylsulfanylpropanoate
CID 89362848

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate (CID 178071857) is 2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate is CCCCC(CC)COC(=O)CCSC1(C(C)C)CC=C(C)CC1.
What is the InChIKey of 2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate?
The InChIKey is OSNDNNJXEAPNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2S/c1-6-8-9-19(7-2)16-23-20(22)12-15-24-21(17(3)4)13-10-18(5)11-14-21/h10,17,19H,6-9,11-16H2,1-5H3.
What are the key properties of 2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate?
2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate has a molecular weight of 354.60 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl)sulfanylpropanoate is sourced from PubChem (CID 178071857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).