ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate

C12H16O3 — CID 101392045

IUPACethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate
SMILESCCOC(=O)C(O)C1=CC=CC1=C(C)C
InChIInChI=1S/C12H16O3/c1-4-15-12(14)11(13)10-7-5-6-9(10)8(2)3/h5-7,11,13H,4H2,1-3H3
InChIKeyVQPNNYXZAURCLB-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.74
Rot. Bonds3

About ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate

ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate (PubChem CID 101392045) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate
PubChem CID101392045
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate
SMILESCCOC(=O)C(O)C1=CC=CC1=C(C)C
InChIInChI=1S/C12H16O3/c1-4-15-12(14)11(13)10-7-5-6-9(10)8(2)3/h5-7,11,13H,4H2,1-3H3
InChIKeyVQPNNYXZAURCLB-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate (CID 101392045) is ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate is CCOC(=O)C(O)C1=CC=CC1=C(C)C.
What is the InChIKey of ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate?
The InChIKey is VQPNNYXZAURCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-15-12(14)11(13)10-7-5-6-9(10)8(2)3/h5-7,11,13H,4H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate?
ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate has a molecular weight of 208.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate is sourced from PubChem (CID 101392045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).