3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate

C28H52O4S-2 — CID 22649996

IUPAC3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate
SMILESCCCCCCCCCCCCCCCCCC(CCCC)C(C)(SC(C)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C28H54O4S/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(22-8-6-2)28(4,27(31)32)33-24(3)26(29)30/h24-25H,5-23H2,1-4H3,(H,29,30)(H,31,32)/p-2
InChIKeyIJJVMHDYFAWPEV-UHFFFAOYSA-L
MW484.79 g/mol
LogP6.43
Rot. Bonds24

About 3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate

3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate (PubChem CID 22649996) has the molecular formula C28H52O4S-2 and a molecular weight of 484.79 g/mol. Its IUPAC name is 3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate.

Molecular Properties

Compound Name3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate
PubChem CID22649996
Molecular FormulaC28H52O4S-2
Molecular Weight484.79 g/mol
Exact Mass484.36
IUPAC Name3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate
SMILESCCCCCCCCCCCCCCCCCC(CCCC)C(C)(SC(C)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C28H54O4S/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(22-8-6-2)28(4,27(31)32)33-24(3)26(29)30/h24-25H,5-23H2,1-4H3,(H,29,30)(H,31,32)/p-2
InChIKeyIJJVMHDYFAWPEV-UHFFFAOYSA-L
XLogP6.43
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 56.43
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-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid
CID 22650001
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
potassium;sodium;2-methyl-2-octan-2-ylpropanedioate
CID 139411583
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
2-bromododecanoate
CID 18519641
magnesium bis(2-methylnonanoate)
CID 175226104
2,3-dioctadecylbutanedioate
CID 21183582
lithium 2-ethyloctanoate
CID 155386691
magnesium bis(2-propyldodecanoate)
CID 21393972
potassium 2-ethyldodecanoate
CID 90238812
potassium 2,2,3-trimethylheptanoate
CID 175224943

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate?
The IUPAC name of 3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate (CID 22649996) is 3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate.
What is the SMILES notation for 3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate?
The canonical SMILES for 3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate is CCCCCCCCCCCCCCCCCC(CCCC)C(C)(SC(C)C(=O)[O-])C(=O)[O-].
What is the InChIKey of 3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate?
The InChIKey is IJJVMHDYFAWPEV-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H54O4S/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(22-8-6-2)28(4,27(31)32)33-24(3)26(29)30/h24-25H,5-23H2,1-4H3,(H,29,30)(H,31,32)/p-2.
What are the key properties of 3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate?
3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate has a molecular weight of 484.79 g/mol, XLogP of 6.43, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(1-carboxylatoethylsulfanyl)-2-methylicosanoate is sourced from PubChem (CID 22649996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).