methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate

C21H38O4 — CID 70635296

IUPACmethyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCCCC(O)[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H38O4/c1-3-4-5-6-10-13-19(22)18-15-16-20(23)17(18)12-9-7-8-11-14-21(24)25-2/h17-19,22H,3-16H2,1-2H3/t17-,18+,19?/m0/s1
InChIKeyVVDUMRFGTRVRPU-PAMZHZACSA-N
MW354.53 g/mol
LogP4.82
Rot. Bonds14

About methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate

methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate (PubChem CID 70635296) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
PubChem CID70635296
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namemethyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate
SMILESCCCCCCCC(O)[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H38O4/c1-3-4-5-6-10-13-19(22)18-15-16-20(23)17(18)12-9-7-8-11-14-21(24)25-2/h17-19,22H,3-16H2,1-2H3/t17-,18+,19?/m0/s1
InChIKeyVVDUMRFGTRVRPU-PAMZHZACSA-N
XLogP4.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-(2-acetyl-5-oxocyclopentyl)heptanoate
CID 12997158
ethyl 7-[(1R,5R)-2-oxo-5-propan-2-ylcyclopentyl]heptanoate
CID 22797030
methyl 9-hydroxy-9-(5-pentyloxolan-2-yl)nonanoate
CID 54270622
methyl 7-[(2S)-2-(4-hexylphenyl)-5-oxocyclopentyl]heptanoate
CID 129084205
methyl 7-[(1S,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoate
CID 22791585
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
methyl 7-hydroxy-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-yl]heptanoate
CID 11152382
methyl 7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 171149048
methyl 7-[3-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70603463
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (9R)-9-hydroxydocosanoate
CID 134814034

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate (CID 70635296) is methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate is CCCCCCCC(O)[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
The InChIKey is VVDUMRFGTRVRPU-PAMZHZACSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-4-5-6-10-13-19(22)18-15-16-20(23)17(18)12-9-7-8-11-14-21(24)25-2/h17-19,22H,3-16H2,1-2H3/t17-,18+,19?/m0/s1.
What are the key properties of methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate?
methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate has a molecular weight of 354.53 g/mol, XLogP of 4.82, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R)-2-(1-hydroxyoctyl)-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 70635296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).