3,4-dimethylhex-3-enyl 2-methoxyacetate

C11H20O3 — CID 91347274

IUPAC3,4-dimethylhex-3-enyl 2-methoxyacetate
SMILESCCC(C)=C(C)CCOC(=O)COC
InChIInChI=1S/C11H20O3/c1-5-9(2)10(3)6-7-14-11(12)8-13-4/h5-8H2,1-4H3
InChIKeyWCSXSNWCKBUUHH-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.31
Rot. Bonds6

About 3,4-dimethylhex-3-enyl 2-methoxyacetate

3,4-dimethylhex-3-enyl 2-methoxyacetate (PubChem CID 91347274) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3,4-dimethylhex-3-enyl 2-methoxyacetate.

Molecular Properties

Compound Name3,4-dimethylhex-3-enyl 2-methoxyacetate
PubChem CID91347274
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3,4-dimethylhex-3-enyl 2-methoxyacetate
SMILESCCC(C)=C(C)CCOC(=O)COC
InChIInChI=1S/C11H20O3/c1-5-9(2)10(3)6-7-14-11(12)8-13-4/h5-8H2,1-4H3
InChIKeyWCSXSNWCKBUUHH-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhex-3-enyl 2-methoxyacetate?
The IUPAC name of 3,4-dimethylhex-3-enyl 2-methoxyacetate (CID 91347274) is 3,4-dimethylhex-3-enyl 2-methoxyacetate.
What is the SMILES notation for 3,4-dimethylhex-3-enyl 2-methoxyacetate?
The canonical SMILES for 3,4-dimethylhex-3-enyl 2-methoxyacetate is CCC(C)=C(C)CCOC(=O)COC.
What is the InChIKey of 3,4-dimethylhex-3-enyl 2-methoxyacetate?
The InChIKey is WCSXSNWCKBUUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-9(2)10(3)6-7-14-11(12)8-13-4/h5-8H2,1-4H3.
What are the key properties of 3,4-dimethylhex-3-enyl 2-methoxyacetate?
3,4-dimethylhex-3-enyl 2-methoxyacetate has a molecular weight of 200.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhex-3-enyl 2-methoxyacetate is sourced from PubChem (CID 91347274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).