ethyl 3-ethyl-2-hydroxyhex-2-enoate

C10H18O3 — CID 175126242

IUPACethyl 3-ethyl-2-hydroxyhex-2-enoate
SMILESCCCC(CC)=C(O)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-4-7-8(5-2)9(11)10(12)13-6-3/h11H,4-7H2,1-3H3
InChIKeyJSTBPBYXIKEFQU-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.57
Rot. Bonds5

About ethyl 3-ethyl-2-hydroxyhex-2-enoate

ethyl 3-ethyl-2-hydroxyhex-2-enoate (PubChem CID 175126242) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3-ethyl-2-hydroxyhex-2-enoate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-hydroxyhex-2-enoate
PubChem CID175126242
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 3-ethyl-2-hydroxyhex-2-enoate
SMILESCCCC(CC)=C(O)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-4-7-8(5-2)9(11)10(12)13-6-3/h11H,4-7H2,1-3H3
InChIKeyJSTBPBYXIKEFQU-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-hydroxyhex-2-enoate?
The IUPAC name of ethyl 3-ethyl-2-hydroxyhex-2-enoate (CID 175126242) is ethyl 3-ethyl-2-hydroxyhex-2-enoate.
What is the SMILES notation for ethyl 3-ethyl-2-hydroxyhex-2-enoate?
The canonical SMILES for ethyl 3-ethyl-2-hydroxyhex-2-enoate is CCCC(CC)=C(O)C(=O)OCC.
What is the InChIKey of ethyl 3-ethyl-2-hydroxyhex-2-enoate?
The InChIKey is JSTBPBYXIKEFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-7-8(5-2)9(11)10(12)13-6-3/h11H,4-7H2,1-3H3.
What are the key properties of ethyl 3-ethyl-2-hydroxyhex-2-enoate?
ethyl 3-ethyl-2-hydroxyhex-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-hydroxyhex-2-enoate is sourced from PubChem (CID 175126242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).