methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate

C15H26O3 — CID 139584145

IUPACmethyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate
SMILESCCCCC[C@H]1C(=O)CC[C@@H]1CCCC(=O)OC
InChIInChI=1S/C15H26O3/c1-3-4-5-8-13-12(10-11-14(13)16)7-6-9-15(17)18-2/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyUHUOVKQTMKOWAH-QWHCGFSZSA-N
MW254.37 g/mol
LogP3.51
Rot. Bonds8

About methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate

methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate (PubChem CID 139584145) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate
PubChem CID139584145
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namemethyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate
SMILESCCCCC[C@H]1C(=O)CC[C@@H]1CCCC(=O)OC
InChIInChI=1S/C15H26O3/c1-3-4-5-8-13-12(10-11-14(13)16)7-6-9-15(17)18-2/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyUHUOVKQTMKOWAH-QWHCGFSZSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.51
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 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate?
The IUPAC name of methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate (CID 139584145) is methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate.
What is the SMILES notation for methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate?
The canonical SMILES for methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate is CCCCC[C@H]1C(=O)CC[C@@H]1CCCC(=O)OC.
What is the InChIKey of methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate?
The InChIKey is UHUOVKQTMKOWAH-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-4-5-8-13-12(10-11-14(13)16)7-6-9-15(17)18-2/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate?
methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate has a molecular weight of 254.37 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R)-3-oxo-2-pentylcyclopentyl]butanoate is sourced from PubChem (CID 139584145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).