ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate

C24H44O3S — CID 70350422

IUPACethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate
SMILESCCCCCCCCCCCCCC=C1CCCC(O)C1SCC(=O)OCC
InChIInChI=1S/C24H44O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(25)24(21)28-20-23(26)27-4-2/h17,22,24-25H,3-16,18-20H2,1-2H3
InChIKeyNNJIKAIPKRYWRB-UHFFFAOYSA-N
MW412.68 g/mol
LogP6.82
Rot. Bonds16

About ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate

ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate (PubChem CID 70350422) has the molecular formula C24H44O3S and a molecular weight of 412.68 g/mol. Its IUPAC name is ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate
PubChem CID70350422
Molecular FormulaC24H44O3S
Molecular Weight412.68 g/mol
Exact Mass412.30
IUPAC Nameethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate
SMILESCCCCCCCCCCCCCC=C1CCCC(O)C1SCC(=O)OCC
InChIInChI=1S/C24H44O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(25)24(21)28-20-23(26)27-4-2/h17,22,24-25H,3-16,18-20H2,1-2H3
InChIKeyNNJIKAIPKRYWRB-UHFFFAOYSA-N
XLogP6.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.68
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate (CID 70350422) is ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate is CCCCCCCCCCCCCC=C1CCCC(O)C1SCC(=O)OCC.
What is the InChIKey of ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate?
The InChIKey is NNJIKAIPKRYWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19-22(25)24(21)28-20-23(26)27-4-2/h17,22,24-25H,3-16,18-20H2,1-2H3.
What are the key properties of ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate?
ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate has a molecular weight of 412.68 g/mol, XLogP of 6.82, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxy-6-tetradecylidenecyclohexyl)sulfanylacetate is sourced from PubChem (CID 70350422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).