ethyl 2,3-dimethylhex-2-enoate

C10H18O2 — CID 71337322

IUPACethyl 2,3-dimethylhex-2-enoate
SMILESCCCC(C)=C(C)C(=O)OCC
InChIInChI=1S/C10H18O2/c1-5-7-8(3)9(4)10(11)12-6-2/h5-7H2,1-4H3
InChIKeyJMZRJEFOCFGIET-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds4

About ethyl 2,3-dimethylhex-2-enoate

ethyl 2,3-dimethylhex-2-enoate (PubChem CID 71337322) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl 2,3-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl 2,3-dimethylhex-2-enoate
PubChem CID71337322
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl 2,3-dimethylhex-2-enoate
SMILESCCCC(C)=C(C)C(=O)OCC
InChIInChI=1S/C10H18O2/c1-5-7-8(3)9(4)10(11)12-6-2/h5-7H2,1-4H3
InChIKeyJMZRJEFOCFGIET-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
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 2,3-dimethylhex-2-enoate?
The IUPAC name of ethyl 2,3-dimethylhex-2-enoate (CID 71337322) is ethyl 2,3-dimethylhex-2-enoate.
What is the SMILES notation for ethyl 2,3-dimethylhex-2-enoate?
The canonical SMILES for ethyl 2,3-dimethylhex-2-enoate is CCCC(C)=C(C)C(=O)OCC.
What is the InChIKey of ethyl 2,3-dimethylhex-2-enoate?
The InChIKey is JMZRJEFOCFGIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-8(3)9(4)10(11)12-6-2/h5-7H2,1-4H3.
What are the key properties of ethyl 2,3-dimethylhex-2-enoate?
ethyl 2,3-dimethylhex-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethylhex-2-enoate is sourced from PubChem (CID 71337322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).