3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid

C19H30O4S — CID 21488771

IUPAC3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid
SMILESCCCCCCCCCCCCSc1ccc(C(=O)CC(=O)O)o1
InChIInChI=1S/C19H30O4S/c1-2-3-4-5-6-7-8-9-10-11-14-24-19-13-12-17(23-19)16(20)15-18(21)22/h12-13H,2-11,14-15H2,1H3,(H,21,22)
InChIKeyRRRIZQAQJXTUGS-UHFFFAOYSA-N
MW354.51 g/mol
LogP5.95
Rot. Bonds15

About 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid

3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid (PubChem CID 21488771) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid
PubChem CID21488771
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid
SMILESCCCCCCCCCCCCSc1ccc(C(=O)CC(=O)O)o1
InChIInChI=1S/C19H30O4S/c1-2-3-4-5-6-7-8-9-10-11-14-24-19-13-12-17(23-19)16(20)15-18(21)22/h12-13H,2-11,14-15H2,1H3,(H,21,22)
InChIKeyRRRIZQAQJXTUGS-UHFFFAOYSA-N
XLogP5.95
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-decylsulfanylfuran-2-carboxylic acid
CID 21327068
5-pentylsulfanylfuran-2-carboxylic acid
CID 21162492
2-acetamidoethyl 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoate
CID 54341232
1-[5-(8-phenoxyoctylsulfanyl)furan-2-yl]butan-1-one
CID 22154490
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
1-(5-bromofuran-2-yl)tridecan-1-one
CID 12603011
1-(5-bromofuran-2-yl)heptan-1-one
CID 114752198
1-(5-ethylfuran-2-yl)heptan-1-one
CID 114752170
2-butylsulfanyl-5-methylfuran
CID 13162584
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
1-(5-methylfuran-2-yl)undecan-1-one
CID 114968847

Frequently Asked Questions

What is the IUPAC name of 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid (CID 21488771) is 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid is CCCCCCCCCCCCSc1ccc(C(=O)CC(=O)O)o1.
What is the InChIKey of 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid?
The InChIKey is RRRIZQAQJXTUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-2-3-4-5-6-7-8-9-10-11-14-24-19-13-12-17(23-19)16(20)15-18(21)22/h12-13H,2-11,14-15H2,1H3,(H,21,22).
What are the key properties of 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid?
3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid has a molecular weight of 354.51 g/mol, XLogP of 5.95, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-dodecylsulfanylfuran-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 21488771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).