3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate

C12H22O4 — CID 10847063

IUPAC3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate
SMILESCC(=O)OCCC[C@]1(O)[C@H](CO)CC[C@@H]1C
InChIInChI=1S/C12H22O4/c1-9-4-5-11(8-13)12(9,15)6-3-7-16-10(2)14/h9,11,13,15H,3-8H2,1-2H3/t9-,11-,12+/m0/s1
InChIKeyQNSXPDHPTSHZAX-ZMLRMANQSA-N
MW230.30 g/mol
LogP1.10
Rot. Bonds5

About 3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate

3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate (PubChem CID 10847063) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate.

Molecular Properties

Compound Name3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate
PubChem CID10847063
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate
SMILESCC(=O)OCCC[C@]1(O)[C@H](CO)CC[C@@H]1C
InChIInChI=1S/C12H22O4/c1-9-4-5-11(8-13)12(9,15)6-3-7-16-10(2)14/h9,11,13,15H,3-8H2,1-2H3/t9-,11-,12+/m0/s1
InChIKeyQNSXPDHPTSHZAX-ZMLRMANQSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxypropoxy)butyl acetate
CID 19879655
11-acetyloxyundecyl acetate
CID 87784419
copper;4-hydroxybutyl acetate
CID 174883849
5-(1-tert-butylcyclopropyl)pentyl acetate
CID 138647470
1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene
CID 173134193
3-(2-methoxyethoxy)propyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 103403497
3-ethoxypropyl acetate
CID 14847874
butyl acetate;ethoxyethane;2-(2-hydroxyethoxy)ethanol
CID 87066406
[(1R,2R)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 126689438
3-octoxypropyl acetate
CID 21272964
[2-methyl-4-(2,2,3-trimethylcyclopentyl)but-2-enyl] acetate
CID 146572141
3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate
CID 135038537

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate?
The IUPAC name of 3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate (CID 10847063) is 3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate.
What is the SMILES notation for 3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate?
The canonical SMILES for 3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate is CC(=O)OCCC[C@]1(O)[C@H](CO)CC[C@@H]1C.
What is the InChIKey of 3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate?
The InChIKey is QNSXPDHPTSHZAX-ZMLRMANQSA-N. The full InChI is InChI=1S/C12H22O4/c1-9-4-5-11(8-13)12(9,15)6-3-7-16-10(2)14/h9,11,13,15H,3-8H2,1-2H3/t9-,11-,12+/m0/s1.
What are the key properties of 3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate?
3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate has a molecular weight of 230.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate is sourced from PubChem (CID 10847063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).