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

C20H34O5 — CID 90672547

IUPAC2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
SMILESCCCCC[C@](C)(O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)O
InChIInChI=1S/C20H34O5/c1-3-4-6-12-20(2,24)13-11-16-9-10-18(21)17(16)8-5-7-14-25-15-19(22)23/h11,13,16-17,24H,3-10,12,14-15H2,1-2H3,(H,22,23)/b13-11+/t16?,17-,20+/m1/s1
InChIKeyIXVUMDZQWOPTHA-ZDRSVHKKSA-N
MW354.49 g/mol
LogP3.74
Rot. Bonds13

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

2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid (PubChem CID 90672547) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
PubChem CID90672547
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
SMILESCCCCC[C@](C)(O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)O
InChIInChI=1S/C20H34O5/c1-3-4-6-12-20(2,24)13-11-16-9-10-18(21)17(16)8-5-7-14-25-15-19(22)23/h11,13,16-17,24H,3-10,12,14-15H2,1-2H3,(H,22,23)/b13-11+/t16?,17-,20+/m1/s1
InChIKeyIXVUMDZQWOPTHA-ZDRSVHKKSA-N
XLogP3.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.74
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,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid?
The IUPAC name of 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid (CID 90672547) is 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid is CCCCC[C@](C)(O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)O.
What is the InChIKey of 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid?
The InChIKey is IXVUMDZQWOPTHA-ZDRSVHKKSA-N. The full InChI is InChI=1S/C20H34O5/c1-3-4-6-12-20(2,24)13-11-16-9-10-18(21)17(16)8-5-7-14-25-15-19(22)23/h11,13,16-17,24H,3-10,12,14-15H2,1-2H3,(H,22,23)/b13-11+/t16?,17-,20+/m1/s1.
What are the key properties of 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid?
2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid has a molecular weight of 354.49 g/mol, XLogP of 3.74, 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,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid is sourced from PubChem (CID 90672547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).