ethyl (E)-2,3,4-trimethylhex-2-enoate

C11H20O2 — CID 22726169

IUPACethyl (E)-2,3,4-trimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C(\C)C(C)CC
InChIInChI=1S/C11H20O2/c1-6-8(3)9(4)10(5)11(12)13-7-2/h8H,6-7H2,1-5H3/b10-9+
InChIKeyQUWAPTCYJZSIME-MDZDMXLPSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds4

About ethyl (E)-2,3,4-trimethylhex-2-enoate

ethyl (E)-2,3,4-trimethylhex-2-enoate (PubChem CID 22726169) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl (E)-2,3,4-trimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,3,4-trimethylhex-2-enoate
PubChem CID22726169
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl (E)-2,3,4-trimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C(\C)C(C)CC
InChIInChI=1S/C11H20O2/c1-6-8(3)9(4)10(5)11(12)13-7-2/h8H,6-7H2,1-5H3/b10-9+
InChIKeyQUWAPTCYJZSIME-MDZDMXLPSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,3,4-trimethylhex-2-enoate?
The IUPAC name of ethyl (E)-2,3,4-trimethylhex-2-enoate (CID 22726169) is ethyl (E)-2,3,4-trimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-2,3,4-trimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-2,3,4-trimethylhex-2-enoate is CCOC(=O)/C(C)=C(\C)C(C)CC.
What is the InChIKey of ethyl (E)-2,3,4-trimethylhex-2-enoate?
The InChIKey is QUWAPTCYJZSIME-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-8(3)9(4)10(5)11(12)13-7-2/h8H,6-7H2,1-5H3/b10-9+.
What are the key properties of ethyl (E)-2,3,4-trimethylhex-2-enoate?
ethyl (E)-2,3,4-trimethylhex-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,3,4-trimethylhex-2-enoate is sourced from PubChem (CID 22726169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).