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

C23H40O5 — CID 90672528

IUPACethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
SMILESCCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)OCC
InChIInChI=1S/C23H40O5/c1-5-7-15-23(3,4)21(25)14-12-18-11-13-20(24)19(18)10-8-9-16-27-17-22(26)28-6-2/h12,14,18-19,21,25H,5-11,13,15-17H2,1-4H3/b14-12+/t18?,19-,21-/m1/s1
InChIKeyQCBUKOJAWVDYGH-JSVLDLHPSA-N
MW396.57 g/mol
LogP4.47
Rot. Bonds14

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

ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate (PubChem CID 90672528) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
PubChem CID90672528
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Nameethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
SMILESCCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)OCC
InChIInChI=1S/C23H40O5/c1-5-7-15-23(3,4)21(25)14-12-18-11-13-20(24)19(18)10-8-9-16-27-17-22(26)28-6-2/h12,14,18-19,21,25H,5-11,13,15-17H2,1-4H3/b14-12+/t18?,19-,21-/m1/s1
InChIKeyQCBUKOJAWVDYGH-JSVLDLHPSA-N
XLogP4.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.47
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,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate?
The IUPAC name of ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate (CID 90672528) is ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate is CCCCC(C)(C)[C@H](O)/C=C/C1CCC(=O)[C@@H]1CCCCOCC(=O)OCC.
What is the InChIKey of ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate?
The InChIKey is QCBUKOJAWVDYGH-JSVLDLHPSA-N. The full InChI is InChI=1S/C23H40O5/c1-5-7-15-23(3,4)21(25)14-12-18-11-13-20(24)19(18)10-8-9-16-27-17-22(26)28-6-2/h12,14,18-19,21,25H,5-11,13,15-17H2,1-4H3/b14-12+/t18?,19-,21-/m1/s1.
What are the key properties of ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate?
ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate has a molecular weight of 396.57 g/mol, XLogP of 4.47, 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,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate is sourced from PubChem (CID 90672528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).