(1-acetyloxy-3-methylbut-2-enyl) acetate

C9H14O4 — CID 12721002

IUPAC(1-acetyloxy-3-methylbut-2-enyl) acetate
SMILESCC(=O)OC(C=C(C)C)OC(C)=O
InChIInChI=1S/C9H14O4/c1-6(2)5-9(12-7(3)10)13-8(4)11/h5,9H,1-4H3
InChIKeyJMKOPORQVLHTPA-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.40
Rot. Bonds3

About (1-acetyloxy-3-methylbut-2-enyl) acetate

(1-acetyloxy-3-methylbut-2-enyl) acetate (PubChem CID 12721002) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (1-acetyloxy-3-methylbut-2-enyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-3-methylbut-2-enyl) acetate
PubChem CID12721002
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(1-acetyloxy-3-methylbut-2-enyl) acetate
SMILESCC(=O)OC(C=C(C)C)OC(C)=O
InChIInChI=1S/C9H14O4/c1-6(2)5-9(12-7(3)10)13-8(4)11/h5,9H,1-4H3
InChIKeyJMKOPORQVLHTPA-UHFFFAOYSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-methylbut-2-enyl) acetate?
The IUPAC name of (1-acetyloxy-3-methylbut-2-enyl) acetate (CID 12721002) is (1-acetyloxy-3-methylbut-2-enyl) acetate.
What is the SMILES notation for (1-acetyloxy-3-methylbut-2-enyl) acetate?
The canonical SMILES for (1-acetyloxy-3-methylbut-2-enyl) acetate is CC(=O)OC(C=C(C)C)OC(C)=O.
What is the InChIKey of (1-acetyloxy-3-methylbut-2-enyl) acetate?
The InChIKey is JMKOPORQVLHTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)5-9(12-7(3)10)13-8(4)11/h5,9H,1-4H3.
What are the key properties of (1-acetyloxy-3-methylbut-2-enyl) acetate?
(1-acetyloxy-3-methylbut-2-enyl) acetate has a molecular weight of 186.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-methylbut-2-enyl) acetate is sourced from PubChem (CID 12721002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).