propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate

C11H16O4 — CID 50916921

IUPACpropan-2-yl 4-acetyloxy-4-methylpent-2-ynoate
SMILESCC(=O)OC(C)(C)C#CC(=O)OC(C)C
InChIInChI=1S/C11H16O4/c1-8(2)14-10(13)6-7-11(4,5)15-9(3)12/h8H,1-5H3
InChIKeyQZUVIRVOHFGPRA-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.28
Rot. Bonds2

About propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate

propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate (PubChem CID 50916921) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate.

Molecular Properties

Compound Namepropan-2-yl 4-acetyloxy-4-methylpent-2-ynoate
PubChem CID50916921
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namepropan-2-yl 4-acetyloxy-4-methylpent-2-ynoate
SMILESCC(=O)OC(C)(C)C#CC(=O)OC(C)C
InChIInChI=1S/C11H16O4/c1-8(2)14-10(13)6-7-11(4,5)15-9(3)12/h8H,1-5H3
InChIKeyQZUVIRVOHFGPRA-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 6-methylhepta-2,4-diynoate
CID 89414986
2,3-dimethylhex-4-yn-3-yl acetate
CID 2753160
propan-2-yl acetate;hydrochloride
CID 87336432
azane;2,3,4-trimethylpentan-3-yl acetate
CID 87190054
(2-amino-3-methylbutan-2-yl) acetate
CID 140983582
tert-butyl acetate
CID 159704758
3-methylbutan-2-yl 2-acetyloxy-2-methylpropanoate
CID 153381905
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
lithium 2-methanidylpropan-2-yl acetate
CID 18448727
propane;propan-2-yl acetate
CID 23325886
tert-butyl acetate;2,2-difluoropropane;2-methylpropane
CID 158638255
(3-fluoro-2-methylbutan-2-yl) acetate
CID 153406673

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate?
The IUPAC name of propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate (CID 50916921) is propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate.
What is the SMILES notation for propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate?
The canonical SMILES for propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate is CC(=O)OC(C)(C)C#CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate?
The InChIKey is QZUVIRVOHFGPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(2)14-10(13)6-7-11(4,5)15-9(3)12/h8H,1-5H3.
What are the key properties of propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate?
propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate has a molecular weight of 212.24 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-acetyloxy-4-methylpent-2-ynoate is sourced from PubChem (CID 50916921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).