methyl (E)-2,3-dimethylhex-2-enoate

C9H16O2 — CID 21487405

IUPACmethyl (E)-2,3-dimethylhex-2-enoate
SMILESCCC/C(C)=C(\C)C(=O)OC
InChIInChI=1S/C9H16O2/c1-5-6-7(2)8(3)9(10)11-4/h5-6H2,1-4H3/b8-7+
InChIKeyNIELUAWTIWZLQP-BQYQJAHWSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds3

About methyl (E)-2,3-dimethylhex-2-enoate

methyl (E)-2,3-dimethylhex-2-enoate (PubChem CID 21487405) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl (E)-2,3-dimethylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-dimethylhex-2-enoate
PubChem CID21487405
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl (E)-2,3-dimethylhex-2-enoate
SMILESCCC/C(C)=C(\C)C(=O)OC
InChIInChI=1S/C9H16O2/c1-5-6-7(2)8(3)9(10)11-4/h5-6H2,1-4H3/b8-7+
InChIKeyNIELUAWTIWZLQP-BQYQJAHWSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
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 methyl (E)-2,3-dimethylhex-2-enoate?
The IUPAC name of methyl (E)-2,3-dimethylhex-2-enoate (CID 21487405) is methyl (E)-2,3-dimethylhex-2-enoate.
What is the SMILES notation for methyl (E)-2,3-dimethylhex-2-enoate?
The canonical SMILES for methyl (E)-2,3-dimethylhex-2-enoate is CCC/C(C)=C(\C)C(=O)OC.
What is the InChIKey of methyl (E)-2,3-dimethylhex-2-enoate?
The InChIKey is NIELUAWTIWZLQP-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6-7(2)8(3)9(10)11-4/h5-6H2,1-4H3/b8-7+.
What are the key properties of methyl (E)-2,3-dimethylhex-2-enoate?
methyl (E)-2,3-dimethylhex-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,3-dimethylhex-2-enoate is sourced from PubChem (CID 21487405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).