3-methylbut-2-enyl acetate

C14H24O4 — CID 87304509

IUPAC3-methylbut-2-enyl acetate
SMILESCC(=O)OCC=C(C)C.CC(=O)OCC=C(C)C
InChIInChI=1S/2C7H12O2/c2*1-6(2)4-5-9-7(3)8/h2*4H,5H2,1-3H3
InChIKeyWVEXUQBTRJCYPH-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.03
Rot. Bonds4

About 3-methylbut-2-enyl acetate

3-methylbut-2-enyl acetate (PubChem CID 87304509) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-methylbut-2-enyl acetate.

Molecular Properties

Compound Name3-methylbut-2-enyl acetate
PubChem CID87304509
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3-methylbut-2-enyl acetate
SMILESCC(=O)OCC=C(C)C.CC(=O)OCC=C(C)C
InChIInChI=1S/2C7H12O2/c2*1-6(2)4-5-9-7(3)8/h2*4H,5H2,1-3H3
InChIKeyWVEXUQBTRJCYPH-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;3-methylbut-2-enyl acetate;ruthenium(1+);thiophosphorosomethylideneazanide
CID 160938991
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(Z)-3-methoxybut-2-enyl] acetate
CID 135086169
3-methylbut-2-enyl 2,2-dichloroacetate
CID 11138055
3-methylbut-2-enyl 3-oxobutanoate
CID 4173429
[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate
CID 71477006
(6-chloro-3-methylhexa-2,4-dienyl) acetate
CID 156769956
3-methylbut-2-enyl 2-bromo-2-methylpropanoate
CID 44514814
(Z)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 141051192
[(Z)-3-methylhex-2-en-4-ynyl] acetate
CID 15758025
(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 87169103
[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate
CID 173452291

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl acetate?
The IUPAC name of 3-methylbut-2-enyl acetate (CID 87304509) is 3-methylbut-2-enyl acetate.
What is the SMILES notation for 3-methylbut-2-enyl acetate?
The canonical SMILES for 3-methylbut-2-enyl acetate is CC(=O)OCC=C(C)C.CC(=O)OCC=C(C)C.
What is the InChIKey of 3-methylbut-2-enyl acetate?
The InChIKey is WVEXUQBTRJCYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O2/c2*1-6(2)4-5-9-7(3)8/h2*4H,5H2,1-3H3.
What are the key properties of 3-methylbut-2-enyl acetate?
3-methylbut-2-enyl acetate has a molecular weight of 256.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl acetate is sourced from PubChem (CID 87304509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).