butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate

C17H32O4S — CID 170077702

IUPACbutyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate
SMILESCCCCOC(=O)CCSCCC(O)CCC(CC)C(C)=O
InChIInChI=1S/C17H32O4S/c1-4-6-11-21-17(20)10-13-22-12-9-16(19)8-7-15(5-2)14(3)18/h15-16,19H,4-13H2,1-3H3
InChIKeyBTRVFPVOEMNLPD-UHFFFAOYSA-N
MW332.51 g/mol
LogP3.60
Rot. Bonds14

About butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate

butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate (PubChem CID 170077702) has the molecular formula C17H32O4S and a molecular weight of 332.51 g/mol. Its IUPAC name is butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate
PubChem CID170077702
Molecular FormulaC17H32O4S
Molecular Weight332.51 g/mol
Exact Mass332.20
IUPAC Namebutyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate
SMILESCCCCOC(=O)CCSCCC(O)CCC(CC)C(C)=O
InChIInChI=1S/C17H32O4S/c1-4-6-11-21-17(20)10-13-22-12-9-16(19)8-7-15(5-2)14(3)18/h15-16,19H,4-13H2,1-3H3
InChIKeyBTRVFPVOEMNLPD-UHFFFAOYSA-N
XLogP3.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Decyl 7-[2-oxo-5-(9,9,9-trifluoro-2-hydroxynonyl)sulfanylcyclopentyl]heptanoate
CID 21565900
Decyl 7-[2-oxo-5-(7,7,7-trifluoro-2-hydroxyheptyl)sulfanylcyclopentyl]heptanoate
CID 21565952
Ethyl 7-[2-oxo-5-(7,7,7-trifluoro-2-hydroxyheptyl)sulfanylcyclopentyl]heptanoate
CID 21566150
Ethyl 7-[2-oxo-5-(9,9,9-trifluoro-2-hydroxynonyl)sulfanylcyclopentyl]heptanoate
CID 21566164
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyundecanoate
CID 10495815
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxy-7-methyloctanoate
CID 10613484
2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 18595063
ethyl 2-[4-[(1R,2S)-2-(3-hydroxyhexyl)-5-oxocyclopentyl]butylsulfanyl]acetate
CID 18595121
ethyl 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetate
CID 18595122
7-[2-(2-Hydroxyheptylsulfanyl)-5-oxocyclopentyl]-2-methylheptanoic acid
CID 20333470
Methyl 7-[2-(2-hydroxyheptylsulfanyl)-5-oxocyclopentyl]-2-methylheptanoate
CID 20333512
12-(2-Methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid
CID 20547392

Frequently Asked Questions

What is the IUPAC name of butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate?
The IUPAC name of butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate (CID 170077702) is butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate.
What is the SMILES notation for butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate?
The canonical SMILES for butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate is CCCCOC(=O)CCSCCC(O)CCC(CC)C(C)=O.
What is the InChIKey of butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate?
The InChIKey is BTRVFPVOEMNLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4S/c1-4-6-11-21-17(20)10-13-22-12-9-16(19)8-7-15(5-2)14(3)18/h15-16,19H,4-13H2,1-3H3.
What are the key properties of butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate?
butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate has a molecular weight of 332.51 g/mol, XLogP of 3.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(6-ethyl-3-hydroxy-7-oxooctyl)sulfanylpropanoate is sourced from PubChem (CID 170077702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).