2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid

C21H34O5 — CID 54050027

IUPAC2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid
SMILESCCC=CCC(C)C=C[C@H]1CCC(=O)[C@]1(C)CCCCOC(O)C(=O)O
InChIInChI=1S/C21H34O5/c1-4-5-6-9-16(2)10-11-17-12-13-18(22)21(17,3)14-7-8-15-26-20(25)19(23)24/h5-6,10-11,16-17,20,25H,4,7-9,12-15H2,1-3H3,(H,23,24)/t16?,17-,20?,21+/m0/s1
InChIKeyLSFMKNGZUULULL-HPAHXVRCSA-N
MW366.50 g/mol
LogP4.11
Rot. Bonds12

About 2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid

2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid (PubChem CID 54050027) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid
PubChem CID54050027
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid
SMILESCCC=CCC(C)C=C[C@H]1CCC(=O)[C@]1(C)CCCCOC(O)C(=O)O
InChIInChI=1S/C21H34O5/c1-4-5-6-9-16(2)10-11-17-12-13-18(22)21(17,3)14-7-8-15-26-20(25)19(23)24/h5-6,10-11,16-17,20,25H,4,7-9,12-15H2,1-3H3,(H,23,24)/t16?,17-,20?,21+/m0/s1
InChIKeyLSFMKNGZUULULL-HPAHXVRCSA-N
XLogP4.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid?
The IUPAC name of 2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid (CID 54050027) is 2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid?
The canonical SMILES for 2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid is CCC=CCC(C)C=C[C@H]1CCC(=O)[C@]1(C)CCCCOC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid?
The InChIKey is LSFMKNGZUULULL-HPAHXVRCSA-N. The full InChI is InChI=1S/C21H34O5/c1-4-5-6-9-16(2)10-11-17-12-13-18(22)21(17,3)14-7-8-15-26-20(25)19(23)24/h5-6,10-11,16-17,20,25H,4,7-9,12-15H2,1-3H3,(H,23,24)/t16?,17-,20?,21+/m0/s1.
What are the key properties of 2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid?
2-hydroxy-2-[4-[(1R,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid has a molecular weight of 366.50 g/mol, XLogP of 4.11, 12 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,2R)-1-methyl-2-(3-methylocta-1,5-dienyl)-5-oxocyclopentyl]butoxy]acetic acid is sourced from PubChem (CID 54050027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).