ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate

C12H20O3 — CID 58645268

IUPACethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate
SMILESCCOC(=O)CC1C(O)C=C(C)C1(C)C
InChIInChI=1S/C12H20O3/c1-5-15-11(14)7-9-10(13)6-8(2)12(9,3)4/h6,9-10,13H,5,7H2,1-4H3
InChIKeySXEHNPJLGNBINS-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds3

About ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate

ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate (PubChem CID 58645268) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate
PubChem CID58645268
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate
SMILESCCOC(=O)CC1C(O)C=C(C)C1(C)C
InChIInChI=1S/C12H20O3/c1-5-15-11(14)7-9-10(13)6-8(2)12(9,3)4/h6,9-10,13H,5,7H2,1-4H3
InChIKeySXEHNPJLGNBINS-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163097729
(4R,5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one
CID 21634810
2-(2-Hydroxy-4-methylcyclohex-3-enyl)propanoic acid
CID 57701443
(3R,3aR,5Z,9E,11aS)-6,10-bis(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 44409552
(5R)-4-(hydroxymethyl)-5-[(2Z,6E)-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]oxolan-2-one
CID 44576065
2,3-Dihydrocineromycin B
CID 10803899
(3S,3aS,4R,5E,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 15161389
(3S,5S)-3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one
CID 130876180
Polisin B
CID 139586138
Vibralactone G
CID 139587656
Isopolisin B
CID 139590454
(3R,3aR,4S,11aR)-4-hydroxy-3,6,10-trimethyl-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162885991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate?
The IUPAC name of ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate (CID 58645268) is ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate is CCOC(=O)CC1C(O)C=C(C)C1(C)C.
What is the InChIKey of ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate?
The InChIKey is SXEHNPJLGNBINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-11(14)7-9-10(13)6-8(2)12(9,3)4/h6,9-10,13H,5,7H2,1-4H3.
What are the key properties of ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate?
ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate has a molecular weight of 212.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate is sourced from PubChem (CID 58645268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).