2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid

C21H36O5 — CID 90672530

IUPAC2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)O
InChIInChI=1S/C21H36O5/c1-4-5-13-21(2,3)19(23)12-10-16-9-11-18(22)17(16)8-6-7-14-26-15-20(24)25/h10,12,16-17,19,23H,4-9,11,13-15H2,1-3H3,(H,24,25)/b12-10+/t16?,17-,19-/m1/s1
InChIKeyCVWUEAVZYKFDAH-QSNICEMSSA-N
MW368.51 g/mol
LogP3.99
Rot. Bonds13

About 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid

2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid (PubChem CID 90672530) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
PubChem CID90672530
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
SMILESCCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)O
InChIInChI=1S/C21H36O5/c1-4-5-13-21(2,3)19(23)12-10-16-9-11-18(22)17(16)8-6-7-14-26-15-20(24)25/h10,12,16-17,19,23H,4-9,11,13-15H2,1-3H3,(H,24,25)/b12-10+/t16?,17-,19-/m1/s1
InChIKeyCVWUEAVZYKFDAH-QSNICEMSSA-N
XLogP3.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid?
The IUPAC name of 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid (CID 90672530) is 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid is CCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)O.
What is the InChIKey of 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid?
The InChIKey is CVWUEAVZYKFDAH-QSNICEMSSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-5-13-21(2,3)19(23)12-10-16-9-11-18(22)17(16)8-6-7-14-26-15-20(24)25/h10,12,16-17,19,23H,4-9,11,13-15H2,1-3H3,(H,24,25)/b12-10+/t16?,17-,19-/m1/s1.
What are the key properties of 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid?
2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid has a molecular weight of 368.51 g/mol, XLogP of 3.99, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid is sourced from PubChem (CID 90672530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).