ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate

C23H44O4S — CID 162370838

IUPACethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate
SMILESCCCCCC(CC(CC(C)C)C(=O)OCC)SC(CC(C)C)C(=O)OCC
InChIInChI=1S/C23H44O4S/c1-8-11-12-13-20(16-19(14-17(4)5)22(24)26-9-2)28-21(15-18(6)7)23(25)27-10-3/h17-21H,8-16H2,1-7H3
InChIKeyIIBFOWQPUKIYCI-UHFFFAOYSA-N
MW416.67 g/mol
LogP6.26
Rot. Bonds16

About ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate

ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate (PubChem CID 162370838) has the molecular formula C23H44O4S and a molecular weight of 416.67 g/mol. Its IUPAC name is ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate.

Molecular Properties

Compound Nameethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate
PubChem CID162370838
Molecular FormulaC23H44O4S
Molecular Weight416.67 g/mol
Exact Mass416.30
IUPAC Nameethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate
SMILESCCCCCC(CC(CC(C)C)C(=O)OCC)SC(CC(C)C)C(=O)OCC
InChIInChI=1S/C23H44O4S/c1-8-11-12-13-20(16-19(14-17(4)5)22(24)26-9-2)28-21(15-18(6)7)23(25)27-10-3/h17-21H,8-16H2,1-7H3
InChIKeyIIBFOWQPUKIYCI-UHFFFAOYSA-N
XLogP6.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate?
The IUPAC name of ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate (CID 162370838) is ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate.
What is the SMILES notation for ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate?
The canonical SMILES for ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate is CCCCCC(CC(CC(C)C)C(=O)OCC)SC(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate?
The InChIKey is IIBFOWQPUKIYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4S/c1-8-11-12-13-20(16-19(14-17(4)5)22(24)26-9-2)28-21(15-18(6)7)23(25)27-10-3/h17-21H,8-16H2,1-7H3.
What are the key properties of ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate?
ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate has a molecular weight of 416.67 g/mol, XLogP of 6.26, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-ethoxy-4-methyl-1-oxopentan-2-yl)sulfanyl-2-(2-methylpropyl)nonanoate is sourced from PubChem (CID 162370838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).