[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate

C17H32O4S — CID 161217773

IUPAC[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(=O)OCCCCCCSC
InChIInChI=1S/C17H32O4S/c1-5-17(2,3)16(19)21-13-10-11-15(18)20-12-8-6-7-9-14-22-4/h5-14H2,1-4H3
InChIKeyUXCGZHPMFZMNLP-UHFFFAOYSA-N
MW332.51 g/mol
LogP4.21
Rot. Bonds13

About [4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate

[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate (PubChem CID 161217773) has the molecular formula C17H32O4S and a molecular weight of 332.51 g/mol. Its IUPAC name is [4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
PubChem CID161217773
Molecular FormulaC17H32O4S
Molecular Weight332.51 g/mol
Exact Mass332.20
IUPAC Name[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(=O)OCCCCCCSC
InChIInChI=1S/C17H32O4S/c1-5-17(2,3)16(19)21-13-10-11-15(18)20-12-8-6-7-9-14-22-4/h5-14H2,1-4H3
InChIKeyUXCGZHPMFZMNLP-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.21
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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Related Compounds

[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
hexyl 4-methylsulfanylbutanoate
CID 122657445
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
tridecyl 2,2-dimethylbutanoate
CID 59651442
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate
CID 59819219
pentyl 2,2-dimethylbutanoate
CID 59940538
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288

Frequently Asked Questions

What is the IUPAC name of [4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate (CID 161217773) is [4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCC(=O)OCCCCCCSC.
What is the InChIKey of [4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate?
The InChIKey is UXCGZHPMFZMNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4S/c1-5-17(2,3)16(19)21-13-10-11-15(18)20-12-8-6-7-9-14-22-4/h5-14H2,1-4H3.
What are the key properties of [4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate?
[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate has a molecular weight of 332.51 g/mol, XLogP of 4.21, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 161217773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).