methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate

C13H24O3 — CID 7075801

IUPACmethyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate
SMILESCCCCC[C@H]1[C@@H](CC(=O)OC)CC[C@H]1O
InChIInChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-12,14H,3-9H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyDZWZEZICFCEJOT-GRYCIOLGSA-N
MW228.33 g/mol
LogP2.52
Rot. Bonds6

About methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate

methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate (PubChem CID 7075801) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate
PubChem CID7075801
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate
SMILESCCCCC[C@H]1[C@@H](CC(=O)OC)CC[C@H]1O
InChIInChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-12,14H,3-9H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyDZWZEZICFCEJOT-GRYCIOLGSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate (CID 7075801) is methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate is CCCCC[C@H]1[C@@H](CC(=O)OC)CC[C@H]1O.
What is the InChIKey of methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate?
The InChIKey is DZWZEZICFCEJOT-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-12,14H,3-9H2,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate?
methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate has a molecular weight of 228.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetate is sourced from PubChem (CID 7075801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).