3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate

C12H20O3 — CID 121011559

IUPAC3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate
SMILESC=CC(C)(OC(=O)CC(C)=O)C(C)(C)C
InChIInChI=1S/C12H20O3/c1-7-12(6,11(3,4)5)15-10(14)8-9(2)13/h7H,1,8H2,2-6H3
InChIKeyUTNZNGTXGIBUED-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds4

About 3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate

3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate (PubChem CID 121011559) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate.

Molecular Properties

Compound Name3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate
PubChem CID121011559
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate
SMILESC=CC(C)(OC(=O)CC(C)=O)C(C)(C)C
InChIInChI=1S/C12H20O3/c1-7-12(6,11(3,4)5)15-10(14)8-9(2)13/h7H,1,8H2,2-6H3
InChIKeyUTNZNGTXGIBUED-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
CID 12956279
[1,2-diamino-1,2,2-tris(3-oxobutanoyloxy)ethyl] 3-oxobutanoate
CID 122603309
2-[(2S)-2-hydroxybut-3-en-2-yl]oxyethyl 3-oxobutanoate
CID 97049833
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
3-trimethylgermyloct-1-en-3-yl 3-oxobutanoate
CID 102044478
[3-methyl-3,5-bis(3-oxobutanoyloxy)pentyl] 3-oxobutanoate
CID 121427752
[2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate
CID 54417005
3-oxobutanoyl 3-oxobutanoate
CID 18751461
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
bis(2,2,3,4,4-pentamethylpentan-3-yl) propanedioate
CID 175441685
3,7-dimethyloct-6-en-3-yl 3-oxobutanoate
CID 174834791

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate?
The IUPAC name of 3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate (CID 121011559) is 3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate.
What is the SMILES notation for 3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate?
The canonical SMILES for 3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate is C=CC(C)(OC(=O)CC(C)=O)C(C)(C)C.
What is the InChIKey of 3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate?
The InChIKey is UTNZNGTXGIBUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-12(6,11(3,4)5)15-10(14)8-9(2)13/h7H,1,8H2,2-6H3.
What are the key properties of 3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate?
3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylpent-1-en-3-yl 3-oxobutanoate is sourced from PubChem (CID 121011559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).