ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate

C11H20O3 — CID 66039549

IUPACethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate
SMILESC=C(C)C(O)C(C(=O)OCC)C(C)C
InChIInChI=1S/C11H20O3/c1-6-14-11(13)9(7(2)3)10(12)8(4)5/h7,9-10,12H,4,6H2,1-3,5H3
InChIKeyFFUJGLBSMKAURK-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.76
Rot. Bonds5

About ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate

ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate (PubChem CID 66039549) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate
PubChem CID66039549
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate
SMILESC=C(C)C(O)C(C(=O)OCC)C(C)C
InChIInChI=1S/C11H20O3/c1-6-14-11(13)9(7(2)3)10(12)8(4)5/h7,9-10,12H,4,6H2,1-3,5H3
InChIKeyFFUJGLBSMKAURK-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate?
The IUPAC name of ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate (CID 66039549) is ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate.
What is the SMILES notation for ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate?
The canonical SMILES for ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate is C=C(C)C(O)C(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate?
The InChIKey is FFUJGLBSMKAURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-14-11(13)9(7(2)3)10(12)8(4)5/h7,9-10,12H,4,6H2,1-3,5H3.
What are the key properties of ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate?
ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate has a molecular weight of 200.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-methyl-2-propan-2-ylpent-4-enoate is sourced from PubChem (CID 66039549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).