methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate

C22H42O2 — CID 57051162

IUPACmethyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CC(C)CCCCC(=O)OC
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-14-20-15-12-16-21(20)18-19(2)13-10-11-17-22(23)24-3/h19-21H,4-18H2,1-3H3/t19?,20-,21+/m0/s1
InChIKeyJUQNBEZUHNMYKC-GJGLBJJNSA-N
MW338.58 g/mol
LogP6.91
Rot. Bonds14

About methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate

methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate (PubChem CID 57051162) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
PubChem CID57051162
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namemethyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
SMILESCCCCCCCC[C@H]1CCC[C@@H]1CC(C)CCCCC(=O)OC
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-14-20-15-12-16-21(20)18-19(2)13-10-11-17-22(23)24-3/h19-21H,4-18H2,1-3H3/t19?,20-,21+/m0/s1
InChIKeyJUQNBEZUHNMYKC-GJGLBJJNSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate
CID 57321159
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate
CID 57160664
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
CID 68845600
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
CID 57038707
5-[2-(5-methoxy-5-oxopentyl)cyclohexyl]pentanoic acid
CID 176900201
methyl 7,8-dichlorohexadecanoate
CID 14550263

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate?
The IUPAC name of methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate (CID 57051162) is methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate?
The canonical SMILES for methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate is CCCCCCCC[C@H]1CCC[C@@H]1CC(C)CCCCC(=O)OC.
What is the InChIKey of methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate?
The InChIKey is JUQNBEZUHNMYKC-GJGLBJJNSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-5-6-7-8-9-14-20-15-12-16-21(20)18-19(2)13-10-11-17-22(23)24-3/h19-21H,4-18H2,1-3H3/t19?,20-,21+/m0/s1.
What are the key properties of methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate?
methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate has a molecular weight of 338.58 g/mol, XLogP of 6.91, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate is sourced from PubChem (CID 57051162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).