methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate

C25H38O3 — CID 129084205

IUPACmethyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCCc1ccc([C@H]2CCC(=O)C2CCCCCCC(=O)OC)cc1
InChIInChI=1S/C25H38O3/c1-3-4-5-8-11-20-14-16-21(17-15-20)22-18-19-24(26)23(22)12-9-6-7-10-13-25(27)28-2/h14-17,22-23H,3-13,18-19H2,1-2H3/t22-,23?/m1/s1
InChIKeyDRYGRSWPWVKMAE-WTQRLHSKSA-N
MW386.58 g/mol
LogP6.39
Rot. Bonds13

About methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate

methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate (PubChem CID 129084205) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate
PubChem CID129084205
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Namemethyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCCc1ccc([C@H]2CCC(=O)C2CCCCCCC(=O)OC)cc1
InChIInChI=1S/C25H38O3/c1-3-4-5-8-11-20-14-16-21(17-15-20)22-18-19-24(26)23(22)12-9-6-7-10-13-25(27)28-2/h14-17,22-23H,3-13,18-19H2,1-2H3/t22-,23?/m1/s1
InChIKeyDRYGRSWPWVKMAE-WTQRLHSKSA-N
XLogP6.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2S)-2-[4-(2-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465600
cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59668228
7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
CID 159817119
methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
CID 70635296
(4-hexadecylphenyl) dodecanoate
CID 70230954
methyl 7-(2-acetyl-5-oxocyclopentyl)heptanoate
CID 12997158
methyl 7-[(1R,2S)-2-(3-hydroxy-3-phenyloctyl)-5-oxocyclopentyl]heptanoate
CID 154086847
7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68953229
7-[2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68952094
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007526
methyl 4-(4-hexylanilino)butanoate
CID 142177665
7-[(1R)-2-fluoro-5-(4-hexylphenyl)cyclopentyl]heptanoic acid
CID 129084210

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate (CID 129084205) is methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate is CCCCCCc1ccc([C@H]2CCC(=O)C2CCCCCCC(=O)OC)cc1.
What is the InChIKey of methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is DRYGRSWPWVKMAE-WTQRLHSKSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-4-5-8-11-20-14-16-21(17-15-20)22-18-19-24(26)23(22)12-9-6-7-10-13-25(27)28-2/h14-17,22-23H,3-13,18-19H2,1-2H3/t22-,23?/m1/s1.
What are the key properties of methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate?
methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 386.58 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 129084205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).