4,4-dimethylpent-1-en-3-yl but-2-ynoate

C11H16O2 — CID 100968905

IUPAC4,4-dimethylpent-1-en-3-yl but-2-ynoate
SMILESC=CC(OC(=O)C#CC)C(C)(C)C
InChIInChI=1S/C11H16O2/c1-6-8-10(12)13-9(7-2)11(3,4)5/h7,9H,2H2,1,3-5H3
InChIKeyPMRZLFOZZOPAGA-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds2

About 4,4-dimethylpent-1-en-3-yl but-2-ynoate

4,4-dimethylpent-1-en-3-yl but-2-ynoate (PubChem CID 100968905) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4,4-dimethylpent-1-en-3-yl but-2-ynoate.

Molecular Properties

Compound Name4,4-dimethylpent-1-en-3-yl but-2-ynoate
PubChem CID100968905
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4,4-dimethylpent-1-en-3-yl but-2-ynoate
SMILESC=CC(OC(=O)C#CC)C(C)(C)C
InChIInChI=1S/C11H16O2/c1-6-8-10(12)13-9(7-2)11(3,4)5/h7,9H,2H2,1,3-5H3
InChIKeyPMRZLFOZZOPAGA-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethylpent-1-en-3-yl acetate
CID 12593030
4,4-dimethylpent-1-en-3-yl prop-2-enoate
CID 10749625
4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate
CID 10750404
4,4-dimethylpent-1-en-3-yloxy(trimethyl)silane
CID 13307468
[(E,2S)-oct-3-en-2-yl] but-2-ynoate
CID 102214690
tert-butyl-(4,4-dimethylpent-1-en-3-yloxy)-dimethylsilane
CID 14644027
1,3-bis(4,4-dimethylpent-1-en-3-yloxy)benzene
CID 19820126
N-(2,3-dimethylpent-4-en-2-yl)acetamide
CID 143357201
N-(3,3-dimethylbutan-2-yl)but-2-ynamide
CID 130700534
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] but-2-ynoate
CID 102412067
4,4-dimethylhex-1-en-5-yn-3-yloxy(ethyl)phosphinic acid
CID 118644130

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-1-en-3-yl but-2-ynoate?
The IUPAC name of 4,4-dimethylpent-1-en-3-yl but-2-ynoate (CID 100968905) is 4,4-dimethylpent-1-en-3-yl but-2-ynoate.
What is the SMILES notation for 4,4-dimethylpent-1-en-3-yl but-2-ynoate?
The canonical SMILES for 4,4-dimethylpent-1-en-3-yl but-2-ynoate is C=CC(OC(=O)C#CC)C(C)(C)C.
What is the InChIKey of 4,4-dimethylpent-1-en-3-yl but-2-ynoate?
The InChIKey is PMRZLFOZZOPAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-6-8-10(12)13-9(7-2)11(3,4)5/h7,9H,2H2,1,3-5H3.
What are the key properties of 4,4-dimethylpent-1-en-3-yl but-2-ynoate?
4,4-dimethylpent-1-en-3-yl but-2-ynoate has a molecular weight of 180.25 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-1-en-3-yl but-2-ynoate is sourced from PubChem (CID 100968905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).