methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate

C19H34O3 — CID 139587309

IUPACmethyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate
SMILESCCCCC[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h16-17H,3-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyBUIQBWUKJHFEOQ-IRXDYDNUSA-N
MW310.48 g/mol
LogP5.07
Rot. Bonds12

About methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate

methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate (PubChem CID 139587309) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate
PubChem CID139587309
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namemethyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate
SMILESCCCCC[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h16-17H,3-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyBUIQBWUKJHFEOQ-IRXDYDNUSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate?
The IUPAC name of methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate (CID 139587309) is methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate.
What is the SMILES notation for methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate?
The canonical SMILES for methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate is CCCCC[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate?
The InChIKey is BUIQBWUKJHFEOQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h16-17H,3-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate?
methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate has a molecular weight of 310.48 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1S,2S)-3-oxo-2-pentylcyclopentyl]octanoate is sourced from PubChem (CID 139587309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).