3-methylpent-1-yn-3-yl 2-methylprop-2-enoate

C10H14O2 — CID 54513206

IUPAC3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
SMILESC#CC(C)(CC)OC(=O)C(=C)C
InChIInChI=1S/C10H14O2/c1-6-10(5,7-2)12-9(11)8(3)4/h1H,3,7H2,2,4-5H3
InChIKeyYKPDHQJSKOYXLA-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds3

About 3-methylpent-1-yn-3-yl 2-methylprop-2-enoate

3-methylpent-1-yn-3-yl 2-methylprop-2-enoate (PubChem CID 54513206) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methylpent-1-yn-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
PubChem CID54513206
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
SMILESC#CC(C)(CC)OC(=O)C(=C)C
InChIInChI=1S/C10H14O2/c1-6-10(5,7-2)12-9(11)8(3)4/h1H,3,7H2,2,4-5H3
InChIKeyYKPDHQJSKOYXLA-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylpent-1-yn-3-yl phosphoroso carbonate
CID 154976073
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
2-ethoxybutan-2-yl 2-methylprop-2-enoate
CID 175455949
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
hydroxy-dimethyl-[2-(2-methylprop-2-enoyloxy)butan-2-yl]azanium
CID 87307438
(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate
CID 160518137
(2-methyl-1-methylsulfanylbutan-2-yl) 2-methylprop-2-enoate
CID 20643704
(2-cyano-3-hydroxypent-1-en-3-yl) 2-methylprop-2-enoate
CID 141169453
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547

Frequently Asked Questions

What is the IUPAC name of 3-methylpent-1-yn-3-yl 2-methylprop-2-enoate?
The IUPAC name of 3-methylpent-1-yn-3-yl 2-methylprop-2-enoate (CID 54513206) is 3-methylpent-1-yn-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 3-methylpent-1-yn-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 3-methylpent-1-yn-3-yl 2-methylprop-2-enoate is C#CC(C)(CC)OC(=O)C(=C)C.
What is the InChIKey of 3-methylpent-1-yn-3-yl 2-methylprop-2-enoate?
The InChIKey is YKPDHQJSKOYXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-10(5,7-2)12-9(11)8(3)4/h1H,3,7H2,2,4-5H3.
What are the key properties of 3-methylpent-1-yn-3-yl 2-methylprop-2-enoate?
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate has a molecular weight of 166.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-1-yn-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 54513206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).