[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate

C13H24O4S — CID 58175814

IUPAC[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCC(=O)OCCCSC
InChIInChI=1S/C13H24O4S/c1-4-11(2)13(15)17-8-5-7-12(14)16-9-6-10-18-3/h11H,4-10H2,1-3H3
InChIKeyCRRZVJWNTOXIGI-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.65
Rot. Bonds10

About [4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate

[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate (PubChem CID 58175814) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is [4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate
PubChem CID58175814
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCC(=O)OCCCSC
InChIInChI=1S/C13H24O4S/c1-4-11(2)13(15)17-8-5-7-12(14)16-9-6-10-18-3/h11H,4-10H2,1-3H3
InChIKeyCRRZVJWNTOXIGI-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.65
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

2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
hexyl 4-methylsulfanylbutanoate
CID 122657445
2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate
CID 164970807
[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
CID 161217773
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 59445745
dibutyl 2-methyldodecanedioate
CID 87116818
propyl (2R)-2-methylbutanoate
CID 86306230
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071
diheptyl 2-methyltridecanedioate
CID 87116309
dioctyl 2-methylnonadecanedioate
CID 87117577

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate?
The IUPAC name of [4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate (CID 58175814) is [4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate.
What is the SMILES notation for [4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate?
The canonical SMILES for [4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate is CCC(C)C(=O)OCCCC(=O)OCCCSC.
What is the InChIKey of [4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate?
The InChIKey is CRRZVJWNTOXIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-4-11(2)13(15)17-8-5-7-12(14)16-9-6-10-18-3/h11H,4-10H2,1-3H3.
What are the key properties of [4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate?
[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate has a molecular weight of 276.40 g/mol, XLogP of 2.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate is sourced from PubChem (CID 58175814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).