2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate

C12H20O4 — CID 10198480

IUPAC2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)(O)C1C=O
InChIInChI=1S/C12H20O4/c1-8(14)16-11(2,3)9-5-6-12(4,15)10(9)7-13/h7,9-10,15H,5-6H2,1-4H3
InChIKeyWXQIBUZWCPOMQK-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.30
Rot. Bonds3

About 2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate

2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate (PubChem CID 10198480) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate
PubChem CID10198480
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)(O)C1C=O
InChIInChI=1S/C12H20O4/c1-8(14)16-11(2,3)9-5-6-12(4,15)10(9)7-13/h7,9-10,15H,5-6H2,1-4H3
InChIKeyWXQIBUZWCPOMQK-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,7-dihydroxy-15-cycloneranate
CID 156581680
(1S,2S,4R,5R)-2-acetyloxy-4-hydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
CID 162655721
(1S,2S,4R,5R)-2,4-dihydroxy-5-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
CID 162657898
Gelsemiol
CID 10375526
Gentiolutelin
CID 102320024
2-(2-Formyl-3-methyl-3-trimethylsilyloxycyclopentyl)propan-2-yl acetate
CID 9817816
2-[(1R,2S,3R)-2-formyl-3-hydroxy-3-methylcyclopentyl]propan-2-yl acetate
CID 10889659
ethyl (1S,2R,3R)-3-(2-ethoxy-2-oxoethyl)-2-hydroxy-1,2-dimethylcyclopentane-1-carboxylate
CID 14491871
ethyl (1R,2S,3S)-2-hydroxy-3-(2-hydroxy-2-methylpropyl)-1,2-dimethylcyclopentane-1-carboxylate
CID 101598218
trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
CID 134872457
cis-(1R,2R)-2-[(2R,3S)-3-hydroxybutan-2-yl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
CID 134872468
(1S,2S,4R,5R)-2,4-dihydroxy-5-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-2-methylcyclopentane-1-carboxylic acid
CID 168306701

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate?
The IUPAC name of 2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate (CID 10198480) is 2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate.
What is the SMILES notation for 2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate?
The canonical SMILES for 2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate is CC(=O)OC(C)(C)C1CCC(C)(O)C1C=O.
What is the InChIKey of 2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate?
The InChIKey is WXQIBUZWCPOMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(14)16-11(2,3)9-5-6-12(4,15)10(9)7-13/h7,9-10,15H,5-6H2,1-4H3.
What are the key properties of 2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate?
2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate has a molecular weight of 228.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-3-hydroxy-3-methylcyclopentyl)propan-2-yl acetate is sourced from PubChem (CID 10198480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).