methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate

C22H36O5 — CID 54256633

IUPACmethyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
SMILESCCOCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OC
InChIInChI=1S/C22H36O5/c1-5-27-16-22(2,3)15-9-10-17-13-14-19(23)18(17)11-7-6-8-12-20(24)21(25)26-4/h9-10,17-18H,5-8,11-16H2,1-4H3/t17-,18+/m0/s1
InChIKeyRANLHMHQFNWXAC-ZWKOTPCHSA-N
MW380.53 g/mol
LogP4.28
Rot. Bonds13

About methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate

methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate (PubChem CID 54256633) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
PubChem CID54256633
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namemethyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate
SMILESCCOCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OC
InChIInChI=1S/C22H36O5/c1-5-27-16-22(2,3)15-9-10-17-13-14-19(23)18(17)11-7-6-8-12-20(24)21(25)26-4/h9-10,17-18H,5-8,11-16H2,1-4H3/t17-,18+/m0/s1
InChIKeyRANLHMHQFNWXAC-ZWKOTPCHSA-N
XLogP4.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
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 methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
CID 90672528
ethyl 2-[4-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetate
CID 90672529
2-[4-[(1R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672530
2-[4-[(1R)-2-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]butoxy]acetic acid
CID 90672531
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 10733626
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid methyl ester
CID 14037073
(1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 14037076
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-hexanoic acid methyl ester
CID 102444866
2-[(3Z,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate
CID 5468604
ethyl 2-fluoro-2-hydroxy-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate
CID 54059130
ethyl 8-[(1R,2R)-2-[4-(difluoromethyl)-4-hydroxyoct-1-enyl]-5-oxocyclopentyl]-2-oxooctanoate
CID 57018289

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
The IUPAC name of methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate (CID 54256633) is methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate is CCOCC(C)(C)CC=C[C@H]1CCC(=O)[C@@H]1CCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
The InChIKey is RANLHMHQFNWXAC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H36O5/c1-5-27-16-22(2,3)15-9-10-17-13-14-19(23)18(17)11-7-6-8-12-20(24)21(25)26-4/h9-10,17-18H,5-8,11-16H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate?
methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate has a molecular weight of 380.53 g/mol, XLogP of 4.28, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-(5-ethoxy-4,4-dimethylpent-1-enyl)-5-oxocyclopentyl]-2-oxoheptanoate is sourced from PubChem (CID 54256633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).