methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate

C21H34O4 — CID 57305704

IUPACmethyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate
SMILESCCC=CC(C)(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)OC
InChIInChI=1S/C21H34O4/c1-4-5-15-21(2,24)16-9-10-17-13-14-19(22)18(17)11-7-6-8-12-20(23)25-3/h5,9-10,15,17-18,24H,4,6-8,11-14,16H2,1-3H3/t17-,18+,21?/m0/s1
InChIKeyVPGMWLBMZAVKBO-GARIHTGFSA-N
MW350.50 g/mol
LogP4.37
Rot. Bonds11

About methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate

methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate (PubChem CID 57305704) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate
PubChem CID57305704
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate
SMILESCCC=CC(C)(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)OC
InChIInChI=1S/C21H34O4/c1-4-5-15-21(2,24)16-9-10-17-13-14-19(22)18(17)11-7-6-8-12-20(23)25-3/h5,9-10,15,17-18,24H,4,6-8,11-14,16H2,1-3H3/t17-,18+,21?/m0/s1
InChIKeyVPGMWLBMZAVKBO-GARIHTGFSA-N
XLogP4.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate
CID 21423427
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
methyl 7-[(1R,5R)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]heptanoate
CID 70596212
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
methyl 7-(2-acetyl-5-oxocyclopentyl)heptanoate
CID 12997158
methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
CID 57038707
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-propoxyheptanoic acid
CID 57055130
silver (E)-7-[(1R,2R)-2-[(E)-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-1,3-dihydroxy-1-oxohept-2-en-2-olate
CID 88709961
7-[(1R,2R)-2-(4,4-dimethyloct-1-enyl)-5-oxocyclopentyl]-2-hydroxy-2-phenylheptanoic acid
CID 54173412

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate?
The IUPAC name of methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate (CID 57305704) is methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate.
What is the SMILES notation for methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate?
The canonical SMILES for methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate is CCC=CC(C)(O)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)OC.
What is the InChIKey of methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate?
The InChIKey is VPGMWLBMZAVKBO-GARIHTGFSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-5-15-21(2,24)16-9-10-17-13-14-19(22)18(17)11-7-6-8-12-20(23)25-3/h5,9-10,15,17-18,24H,4,6-8,11-14,16H2,1-3H3/t17-,18+,21?/m0/s1.
What are the key properties of methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate?
methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate has a molecular weight of 350.50 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate is sourced from PubChem (CID 57305704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).