(3-acetyloxy-3-methylbut-1-en-2-yl) acetate

C9H14O4 — CID 12573301

IUPAC(3-acetyloxy-3-methylbut-1-en-2-yl) acetate
SMILESC=C(OC(C)=O)C(C)(C)OC(C)=O
InChIInChI=1S/C9H14O4/c1-6(12-7(2)10)9(4,5)13-8(3)11/h1H2,2-5H3
InChIKeyYKGYWGKGPAHINI-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.40
Rot. Bonds3

About (3-acetyloxy-3-methylbut-1-en-2-yl) acetate

(3-acetyloxy-3-methylbut-1-en-2-yl) acetate (PubChem CID 12573301) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3-acetyloxy-3-methylbut-1-en-2-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-3-methylbut-1-en-2-yl) acetate
PubChem CID12573301
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3-acetyloxy-3-methylbut-1-en-2-yl) acetate
SMILESC=C(OC(C)=O)C(C)(C)OC(C)=O
InChIInChI=1S/C9H14O4/c1-6(12-7(2)10)9(4,5)13-8(3)11/h1H2,2-5H3
InChIKeyYKGYWGKGPAHINI-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': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trimethylpent-3-en-2-yl acetate
CID 54206383
tert-butyl acetate
CID 159704758
[1-[methoxy(methyl)amino]-2-methyl-1-oxopropan-2-yl] acetate
CID 91623533
sodium tert-butyl acetate
CID 22391906
methanol;prop-1-en-2-yl acetate
CID 87442615
prop-1-en-2-yl acetate;hydrate
CID 175309612
tert-butyl acetate;iron
CID 174907269
azane;carboxy acetate;copper
CID 175513331
azane;2,3,4-trimethylpentan-3-yl acetate
CID 87190054
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
1,1-diaminoethyl acetate
CID 87732493
2-(2-acetyloxypropan-2-yloxy)propan-2-yl acetate
CID 142775471

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-3-methylbut-1-en-2-yl) acetate?
The IUPAC name of (3-acetyloxy-3-methylbut-1-en-2-yl) acetate (CID 12573301) is (3-acetyloxy-3-methylbut-1-en-2-yl) acetate.
What is the SMILES notation for (3-acetyloxy-3-methylbut-1-en-2-yl) acetate?
The canonical SMILES for (3-acetyloxy-3-methylbut-1-en-2-yl) acetate is C=C(OC(C)=O)C(C)(C)OC(C)=O.
What is the InChIKey of (3-acetyloxy-3-methylbut-1-en-2-yl) acetate?
The InChIKey is YKGYWGKGPAHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(12-7(2)10)9(4,5)13-8(3)11/h1H2,2-5H3.
What are the key properties of (3-acetyloxy-3-methylbut-1-en-2-yl) acetate?
(3-acetyloxy-3-methylbut-1-en-2-yl) 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 (3-acetyloxy-3-methylbut-1-en-2-yl) acetate is sourced from PubChem (CID 12573301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).