[(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate

C13H24O3 — CID 71455452

IUPAC[(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate
SMILESCCCCC[C@@H]1C[C@H]1COC(=O)C(O)CC
InChIInChI=1S/C13H24O3/c1-3-5-6-7-10-8-11(10)9-16-13(15)12(14)4-2/h10-12,14H,3-9H2,1-2H3/t10-,11+,12?/m1/s1
InChIKeyWEJJUODLRSHPCS-UBNQGINQSA-N
MW228.33 g/mol
LogP2.52
Rot. Bonds8

About [(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate

[(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate (PubChem CID 71455452) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate.

Molecular Properties

Compound Name[(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate
PubChem CID71455452
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate
SMILESCCCCC[C@@H]1C[C@H]1COC(=O)C(O)CC
InChIInChI=1S/C13H24O3/c1-3-5-6-7-10-8-11(10)9-16-13(15)12(14)4-2/h10-12,14H,3-9H2,1-2H3/t10-,11+,12?/m1/s1
InChIKeyWEJJUODLRSHPCS-UBNQGINQSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
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 [(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate?
The IUPAC name of [(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate (CID 71455452) is [(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate.
What is the SMILES notation for [(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate?
The canonical SMILES for [(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate is CCCCC[C@@H]1C[C@H]1COC(=O)C(O)CC.
What is the InChIKey of [(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate?
The InChIKey is WEJJUODLRSHPCS-UBNQGINQSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-5-6-7-10-8-11(10)9-16-13(15)12(14)4-2/h10-12,14H,3-9H2,1-2H3/t10-,11+,12?/m1/s1.
What are the key properties of [(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate?
[(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate has a molecular weight of 228.33 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-pentylcyclopropyl]methyl 2-hydroxybutanoate is sourced from PubChem (CID 71455452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).