ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate

C12H20O3 — CID 23257829

IUPACethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate
SMILESCC/C=C1\CCC(C)(C(=O)OCC)C1O
InChIInChI=1S/C12H20O3/c1-4-6-9-7-8-12(3,10(9)13)11(14)15-5-2/h6,10,13H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyNKDXOQJHTZXZET-RMKNXTFCSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds3

About ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate

ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate (PubChem CID 23257829) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate
PubChem CID23257829
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate
SMILESCC/C=C1\CCC(C)(C(=O)OCC)C1O
InChIInChI=1S/C12H20O3/c1-4-6-9-7-8-12(3,10(9)13)11(14)15-5-2/h6,10,13H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyNKDXOQJHTZXZET-RMKNXTFCSA-N
XLogP2.05
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 ≤ 52.05
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

Ostalactone A
CID 46898597
Vibralactone
CID 16095274
Vibralactone E
CID 45102017
Vibralactone F
CID 45102018
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CID 10488119
Ethyl 2-(1-hydroxy-5,5-dimethylcyclopent-2-en-1-yl)acetate
CID 15749040
(1S,5R)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-6-oxabicyclo[3.2.0]hept-2-en-7-one
CID 102149127
Ethyl 1-(1-hydroxypropyl)-3-cyclopentene-1-carboxylate
CID 165355584
Ethyl 2-(5-hydroxy-2,2,3-trimethylcyclopent-3-en-1-yl)acetate
CID 58645268
2-(5-Ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid
CID 70568228
ethyl (E)-3,8-dihydroxy-3,7-dimethyloct-6-enoate
CID 141468604

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate?
The IUPAC name of ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate (CID 23257829) is ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate?
The canonical SMILES for ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate is CC/C=C1\CCC(C)(C(=O)OCC)C1O.
What is the InChIKey of ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate?
The InChIKey is NKDXOQJHTZXZET-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-9-7-8-12(3,10(9)13)11(14)15-5-2/h6,10,13H,4-5,7-8H2,1-3H3/b9-6+.
What are the key properties of ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate?
ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-2-hydroxy-1-methyl-3-propylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 23257829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).