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

C22H38O5 — CID 90672546

IUPACethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
SMILESCCCCC[C@](C)(O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)OCC
InChIInChI=1S/C22H38O5/c1-4-6-8-14-22(3,25)15-13-18-11-12-20(23)19(18)10-7-9-16-26-17-21(24)27-5-2/h13,15,18-19,25H,4-12,14,16-17H2,1-3H3/b15-13+/t18?,19-,22+/m1/s1
InChIKeyXQUMEOHUDVCAAM-CKZONLNSSA-N
MW382.54 g/mol
LogP4.22
Rot. Bonds14

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

ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate (PubChem CID 90672546) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
PubChem CID90672546
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Nameethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
SMILESCCCCC[C@](C)(O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)OCC
InChIInChI=1S/C22H38O5/c1-4-6-8-14-22(3,25)15-13-18-11-12-20(23)19(18)10-7-9-16-26-17-21(24)27-5-2/h13,15,18-19,25H,4-12,14,16-17H2,1-3H3/b15-13+/t18?,19-,22+/m1/s1
InChIKeyXQUMEOHUDVCAAM-CKZONLNSSA-N
XLogP4.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate?
The IUPAC name of ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate (CID 90672546) is ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate is CCCCC[C@](C)(O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)OCC.
What is the InChIKey of ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate?
The InChIKey is XQUMEOHUDVCAAM-CKZONLNSSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-6-8-14-22(3,25)15-13-18-11-12-20(23)19(18)10-7-9-16-26-17-21(24)27-5-2/h13,15,18-19,25H,4-12,14,16-17H2,1-3H3/b15-13+/t18?,19-,22+/m1/s1.
What are the key properties of ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate?
ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate has a molecular weight of 382.54 g/mol, XLogP of 4.22, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate is sourced from PubChem (CID 90672546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).