4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid

C11H16O6S — CID 90978357

IUPAC4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid
SMILESCCCCSCC(OC(=O)C=CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O6S/c1-2-3-6-18-7-8(11(15)16)17-10(14)5-4-9(12)13/h4-5,8H,2-3,6-7H2,1H3,(H,12,13)(H,15,16)
InChIKeyHJYAVBOPOLUKJS-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.16
Rot. Bonds9

About 4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid

4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid (PubChem CID 90978357) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid
PubChem CID90978357
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid
SMILESCCCCSCC(OC(=O)C=CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O6S/c1-2-3-6-18-7-8(11(15)16)17-10(14)5-4-9(12)13/h4-5,8H,2-3,6-7H2,1H3,(H,12,13)(H,15,16)
InChIKeyHJYAVBOPOLUKJS-UHFFFAOYSA-N
XLogP1.16
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
CID 54027120
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
(Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid
CID 174452543
(Z)-4-oxo-4-tributylstannyloxybut-2-enoic acid
CID 16695701
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid
CID 87993964
but-2-enedioic acid;undecane
CID 157202832

Frequently Asked Questions

What is the IUPAC name of 4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid (CID 90978357) is 4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid is CCCCSCC(OC(=O)C=CC(=O)O)C(=O)O.
What is the InChIKey of 4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid?
The InChIKey is HJYAVBOPOLUKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S/c1-2-3-6-18-7-8(11(15)16)17-10(14)5-4-9(12)13/h4-5,8H,2-3,6-7H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid?
4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid has a molecular weight of 276.31 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 90978357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).