methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate

C13H24O2 — CID 68845600

IUPACmethyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
SMILESCCCCC[C@H]1CCC[C@H]1CC(=O)OC
InChIInChI=1S/C13H24O2/c1-3-4-5-7-11-8-6-9-12(11)10-13(14)15-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyHRSBYEFMTDYQSU-RYUDHWBXSA-N
MW212.33 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate

methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate (PubChem CID 68845600) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
PubChem CID68845600
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namemethyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate
SMILESCCCCC[C@H]1CCC[C@H]1CC(=O)OC
InChIInChI=1S/C13H24O2/c1-3-4-5-7-11-8-6-9-12(11)10-13(14)15-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyHRSBYEFMTDYQSU-RYUDHWBXSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.55
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 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
methyl 2-[(1R,2S,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 11872416
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548
1,2-diheptylcyclopentane
CID 102061720
1-octyl-2-pentylcyclopentane
CID 170668279
1-heptyl-2-pentylcyclopentane
CID 102061725
formic acid;1-heptyl-2-octylcyclopentane;methane
CID 158445851
methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
CID 57051162
methyl (2R,6S)-2-(2-methoxy-2-oxoethyl)-6-pentylpiperidine-1-carboxylate
CID 101061873
methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate
CID 57160664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate?
The IUPAC name of methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate (CID 68845600) is methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate is CCCCC[C@H]1CCC[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate?
The InChIKey is HRSBYEFMTDYQSU-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-4-5-7-11-8-6-9-12(11)10-13(14)15-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate?
methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate has a molecular weight of 212.33 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S)-2-pentylcyclopentyl]acetate is sourced from PubChem (CID 68845600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).