ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate

C24H40O5 — CID 57050180

IUPACethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
SMILESCCCC(C)C(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)C(=O)OCC
InChIInChI=1S/C24H40O5/c1-4-11-18(3)21(25)15-10-12-19-16-17-22(26)20(19)13-8-6-7-9-14-23(27)24(28)29-5-2/h10,12,18-21,25H,4-9,11,13-17H2,1-3H3/t18?,19-,20+,21?/m0/s1
InChIKeyOCZKICJVLZGMBZ-RKDVLTNBSA-N
MW408.58 g/mol
LogP4.80
Rot. Bonds15

About ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate

ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate (PubChem CID 57050180) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
PubChem CID57050180
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Nameethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate
SMILESCCCC(C)C(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)C(=O)OCC
InChIInChI=1S/C24H40O5/c1-4-11-18(3)21(25)15-10-12-19-16-17-22(26)20(19)13-8-6-7-9-14-23(27)24(28)29-5-2/h10,12,18-21,25H,4-9,11,13-17H2,1-3H3/t18?,19-,20+,21?/m0/s1
InChIKeyOCZKICJVLZGMBZ-RKDVLTNBSA-N
XLogP4.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
ethyl 8-[(1R,2R)-2-[(4R)-4-formyloct-1-enyl]-5-oxocyclopentyl]-3,3-dihydroxy-2-oxooctanoate
CID 57311651
trans-(2R,3R)-3-(4-hydroxynona-1,5-dienyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57073472
trans-(2R,3R)-2-(6,7-dihydroxy-5-oxohept-6-enyl)-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 173439856
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
2-fluoro-3-hydroxy-2-methoxy-7-[(1R,2R)-2-(4-methylhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 57198673
7-[(1R,2R,3R)-3-(2-hydroxyethylsulfanyl)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 57242752
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one
CID 56975673
1-hydroxyethyl 3-ethenyl-8-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]-2-oxooctanoate
CID 57138544
methyl 2-hydroxy-3-(2-hydroxypropylsulfanyl)-7-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]heptanoate
CID 57302282

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate?
The IUPAC name of ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate (CID 57050180) is ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate.
What is the SMILES notation for ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate?
The canonical SMILES for ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate is CCCC(C)C(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate?
The InChIKey is OCZKICJVLZGMBZ-RKDVLTNBSA-N. The full InChI is InChI=1S/C24H40O5/c1-4-11-18(3)21(25)15-10-12-19-16-17-22(26)20(19)13-8-6-7-9-14-23(27)24(28)29-5-2/h10,12,18-21,25H,4-9,11,13-17H2,1-3H3/t18?,19-,20+,21?/m0/s1.
What are the key properties of ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate?
ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate has a molecular weight of 408.58 g/mol, XLogP of 4.80, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(1R,2R)-2-(4-hydroxy-5-methyloct-1-enyl)-5-oxocyclopentyl]-2-oxooctanoate is sourced from PubChem (CID 57050180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).