ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate

C12H22O3 — CID 134841442

IUPACethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C=C(\CC(C)(C)C)OCC
InChIInChI=1S/C12H22O3/c1-6-14-10(9-12(3,4)5)8-11(13)15-7-2/h8H,6-7,9H2,1-5H3/b10-8+
InChIKeyBPYAYHIZDUAOEX-CSKARUKUSA-N
MW214.30 g/mol
LogP2.91
Rot. Bonds5

About ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate

ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate (PubChem CID 134841442) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate
PubChem CID134841442
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C=C(\CC(C)(C)C)OCC
InChIInChI=1S/C12H22O3/c1-6-14-10(9-12(3,4)5)8-11(13)15-7-2/h8H,6-7,9H2,1-5H3/b10-8+
InChIKeyBPYAYHIZDUAOEX-CSKARUKUSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
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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Related Compounds

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CID 11084120
CID 13430113
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CID 102364634
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CID 15327466
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CID 87921619
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CID 10931510
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CID 13031497
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CID 86123473
CID 86123473

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate (CID 134841442) is ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate is CCOC(=O)/C=C(\CC(C)(C)C)OCC.
What is the InChIKey of ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate?
The InChIKey is BPYAYHIZDUAOEX-CSKARUKUSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-14-10(9-12(3,4)5)8-11(13)15-7-2/h8H,6-7,9H2,1-5H3/b10-8+.
What are the key properties of ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate?
ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-ethoxy-5,5-dimethylhex-2-enoate is sourced from PubChem (CID 134841442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).