ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate

C11H20O3 — CID 71475967

IUPACethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate
SMILESC=C(C)CC(O)(CC)CC(=O)OCC
InChIInChI=1S/C11H20O3/c1-5-11(13,7-9(3)4)8-10(12)14-6-2/h13H,3,5-8H2,1-2,4H3
InChIKeyAOPWDJJYBBWASZ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.05
Rot. Bonds6

About ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate

ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate (PubChem CID 71475967) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate.

Molecular Properties

Compound Nameethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate
PubChem CID71475967
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate
SMILESC=C(C)CC(O)(CC)CC(=O)OCC
InChIInChI=1S/C11H20O3/c1-5-11(13,7-9(3)4)8-10(12)14-6-2/h13H,3,5-8H2,1-2,4H3
InChIKeyAOPWDJJYBBWASZ-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate?
The IUPAC name of ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate (CID 71475967) is ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate.
What is the SMILES notation for ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate?
The canonical SMILES for ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate is C=C(C)CC(O)(CC)CC(=O)OCC.
What is the InChIKey of ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate?
The InChIKey is AOPWDJJYBBWASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-11(13,7-9(3)4)8-10(12)14-6-2/h13H,3,5-8H2,1-2,4H3.
What are the key properties of ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate?
ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate has a molecular weight of 200.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-3-hydroxy-5-methylhex-5-enoate is sourced from PubChem (CID 71475967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).