[(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate

C9H17NO2 — CID 13116372

IUPAC[(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CN(C)C
InChIInChI=1S/C9H17NO2/c1-8(7-10(3)4)5-6-12-9(2)11/h5H,6-7H2,1-4H3/b8-5+
InChIKeyFHRPPOQVEFHTMZ-VMPITWQZSA-N
MW171.24 g/mol
LogP1.06
Rot. Bonds4

About [(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate

[(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate (PubChem CID 13116372) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is [(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate
PubChem CID13116372
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name[(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CN(C)C
InChIInChI=1S/C9H17NO2/c1-8(7-10(3)4)5-6-12-9(2)11/h5H,6-7H2,1-4H3/b8-5+
InChIKeyFHRPPOQVEFHTMZ-VMPITWQZSA-N
XLogP1.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.06
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 [(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate?
The IUPAC name of [(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate (CID 13116372) is [(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate?
The canonical SMILES for [(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate is CC(=O)OC/C=C(\C)CN(C)C.
What is the InChIKey of [(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate?
The InChIKey is FHRPPOQVEFHTMZ-VMPITWQZSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(7-10(3)4)5-6-12-9(2)11/h5H,6-7H2,1-4H3/b8-5+.
What are the key properties of [(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate?
[(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate has a molecular weight of 171.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(dimethylamino)-3-methylbut-2-enyl] acetate is sourced from PubChem (CID 13116372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).