2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid

C19H32O4S — CID 54498004

IUPAC2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid
SMILESCCCC=CCCC[C@H]1CCC(=O)[C@@H]1CCCCSC(O)C(=O)O
InChIInChI=1S/C19H32O4S/c1-2-3-4-5-6-7-10-15-12-13-17(20)16(15)11-8-9-14-24-19(23)18(21)22/h4-5,15-16,19,23H,2-3,6-14H2,1H3,(H,21,22)/t15-,16+,19?/m0/s1
InChIKeyYAMCFADXOQDZML-GWFKTICUSA-N
MW356.53 g/mol
LogP4.41
Rot. Bonds13

About 2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid

2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid (PubChem CID 54498004) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is 2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid
PubChem CID54498004
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC Name2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid
SMILESCCCC=CCCC[C@H]1CCC(=O)[C@@H]1CCCCSC(O)C(=O)O
InChIInChI=1S/C19H32O4S/c1-2-3-4-5-6-7-10-15-12-13-17(20)16(15)11-8-9-14-24-19(23)18(21)22/h4-5,15-16,19,23H,2-3,6-14H2,1H3,(H,21,22)/t15-,16+,19?/m0/s1
InChIKeyYAMCFADXOQDZML-GWFKTICUSA-N
XLogP4.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one
CID 57173392
trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one
CID 91175324
7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]hept-2-enoic acid
CID 71245729
ethyl 7-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]hept-2-enoate
CID 54373050
(3R)-3-hydroxy-7-[(1S)-2-[(3S)-3-hydroxyoctyl]-3-oxocyclopentyl]heptanoic acid
CID 44552578
2-[4-[(1R,2S)-2-[3-(hydroxymethyl)octyl]-5-oxocyclopentyl]butylsulfanyl]acetic acid
CID 163826254
2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
CID 149288803
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
ethyl 7-[(5S)-2-oxo-5-(4-trityloxyoctyl)cyclopentyl]hept-2-enoate
CID 70637099

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid (CID 54498004) is 2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid is CCCC=CCCC[C@H]1CCC(=O)[C@@H]1CCCCSC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid?
The InChIKey is YAMCFADXOQDZML-GWFKTICUSA-N. The full InChI is InChI=1S/C19H32O4S/c1-2-3-4-5-6-7-10-15-12-13-17(20)16(15)11-8-9-14-24-19(23)18(21)22/h4-5,15-16,19,23H,2-3,6-14H2,1H3,(H,21,22)/t15-,16+,19?/m0/s1.
What are the key properties of 2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid?
2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid has a molecular weight of 356.53 g/mol, XLogP of 4.41, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-[(1R,2S)-2-oct-4-enyl-5-oxocyclopentyl]butylsulfanyl]acetic acid is sourced from PubChem (CID 54498004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).