2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid

C19H34O4S — CID 18595063

IUPAC2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C19H34O4S/c1-2-3-4-7-16(20)11-9-15-10-12-18(21)17(15)8-5-6-13-24-14-19(22)23/h15-17,20H,2-14H2,1H3,(H,22,23)/t15-,16?,17+/m0/s1
InChIKeyGAQKSWFJOBXHBX-RPCGPGEBSA-N
MW358.54 g/mol
LogP4.29
Rot. Bonds14

About 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid

2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid (PubChem CID 18595063) has the molecular formula C19H34O4S and a molecular weight of 358.54 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid
PubChem CID18595063
Molecular FormulaC19H34O4S
Molecular Weight358.54 g/mol
Exact Mass358.22
IUPAC Name2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid
SMILESCCCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)O
InChIInChI=1S/C19H34O4S/c1-2-3-4-7-16(20)11-9-15-10-12-18(21)17(15)8-5-6-13-24-14-19(22)23/h15-17,20H,2-14H2,1H3,(H,22,23)/t15-,16?,17+/m0/s1
InChIKeyGAQKSWFJOBXHBX-RPCGPGEBSA-N
XLogP4.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid (CID 18595063) is 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid is CCCCCC(O)CC[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)O.
What is the InChIKey of 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid?
The InChIKey is GAQKSWFJOBXHBX-RPCGPGEBSA-N. The full InChI is InChI=1S/C19H34O4S/c1-2-3-4-7-16(20)11-9-15-10-12-18(21)17(15)8-5-6-13-24-14-19(22)23/h15-17,20H,2-14H2,1H3,(H,22,23)/t15-,16?,17+/m0/s1.
What are the key properties of 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid?
2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid has a molecular weight of 358.54 g/mol, XLogP of 4.29, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S)-2-(3-hydroxyoctyl)-5-oxocyclopentyl]butylsulfanyl]acetic acid is sourced from PubChem (CID 18595063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).