methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate

C21H36O5 — CID 21423427

IUPACmethyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCOCCCC(C)(O)/C=C/C1CCC(=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C21H36O5/c1-21(24,14-8-16-25-2)15-13-17-11-12-19(22)18(17)9-6-4-5-7-10-20(23)26-3/h13,15,17-18,24H,4-12,14,16H2,1-3H3/b15-13+
InChIKeyGBLZBXRHZJXGBJ-FYWRMAATSA-N
MW368.51 g/mol
LogP3.83
Rot. Bonds13

About methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate

methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 21423427) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID21423427
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Namemethyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCOCCCC(C)(O)/C=C/C1CCC(=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C21H36O5/c1-21(24,14-8-16-25-2)15-13-17-11-12-19(22)18(17)9-6-4-5-7-10-20(23)26-3/h13,15,17-18,24H,4-12,14,16H2,1-3H3/b15-13+
InChIKeyGBLZBXRHZJXGBJ-FYWRMAATSA-N
XLogP3.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.83
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'}

Analyze methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(1R,2R)-2-(4-hydroxy-4-methylocta-1,5-dienyl)-5-oxocyclopentyl]hexanoate
CID 57305704
methyl 7-(2-acetyl-5-oxocyclopentyl)heptanoate
CID 12997158
7-[(1R,2R)-2-[(E)-4-cyclohex-3-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70613024
methyl 7-[(1R,5R)-2-oxo-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]cyclopentyl]heptanoate
CID 70596212
7-[(1R,2R)-2-[(E)-4-cyclohex-2-en-1-yl-3-hydroxy-3-methylbut-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70612680
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
trans-(2R,3R)-3-(4-cyclopropyl-4-hydroxyoct-1-enyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57201880
methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate
CID 88825250

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate (CID 21423427) is methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate is COCCCC(C)(O)/C=C/C1CCC(=O)C1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is GBLZBXRHZJXGBJ-FYWRMAATSA-N. The full InChI is InChI=1S/C21H36O5/c1-21(24,14-8-16-25-2)15-13-17-11-12-19(22)18(17)9-6-4-5-7-10-20(23)26-3/h13,15,17-18,24H,4-12,14,16H2,1-3H3/b15-13+.
What are the key properties of methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 368.51 g/mol, XLogP of 3.83, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(E)-3-hydroxy-6-methoxy-3-methylhex-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 21423427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).