2,4-dimethylpent-1-enyl 3-oxobutanoate

C11H18O3 — CID 174952172

IUPAC2,4-dimethylpent-1-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC=C(C)CC(C)C
InChIInChI=1S/C11H18O3/c1-8(2)5-9(3)7-14-11(13)6-10(4)12/h7-8H,5-6H2,1-4H3
InChIKeySMZBLOFYDGCQGO-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.46
Rot. Bonds5

About 2,4-dimethylpent-1-enyl 3-oxobutanoate

2,4-dimethylpent-1-enyl 3-oxobutanoate (PubChem CID 174952172) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2,4-dimethylpent-1-enyl 3-oxobutanoate.

Molecular Properties

Compound Name2,4-dimethylpent-1-enyl 3-oxobutanoate
PubChem CID174952172
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2,4-dimethylpent-1-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC=C(C)CC(C)C
InChIInChI=1S/C11H18O3/c1-8(2)5-9(3)7-14-11(13)6-10(4)12/h7-8H,5-6H2,1-4H3
InChIKeySMZBLOFYDGCQGO-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-silylethyl 3-oxobutanoate
CID 175146910
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
(E)-4,6-dimethylhept-3-en-2-one
CID 12956006
(E)-1-iodo-2,4-dimethylpent-1-ene
CID 58173205
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
3-oxobutanoyl 3-oxobutanoate
CID 18751461
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
4-methylpentan-2-one;propane
CID 22138072
CID 172760784
CID 172760784
methanol;4-methylpentan-2-one;hydrate
CID 87964162
[di(propan-2-yl)amino] 3-oxobutanoate
CID 88802858

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpent-1-enyl 3-oxobutanoate?
The IUPAC name of 2,4-dimethylpent-1-enyl 3-oxobutanoate (CID 174952172) is 2,4-dimethylpent-1-enyl 3-oxobutanoate.
What is the SMILES notation for 2,4-dimethylpent-1-enyl 3-oxobutanoate?
The canonical SMILES for 2,4-dimethylpent-1-enyl 3-oxobutanoate is CC(=O)CC(=O)OC=C(C)CC(C)C.
What is the InChIKey of 2,4-dimethylpent-1-enyl 3-oxobutanoate?
The InChIKey is SMZBLOFYDGCQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)5-9(3)7-14-11(13)6-10(4)12/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,4-dimethylpent-1-enyl 3-oxobutanoate?
2,4-dimethylpent-1-enyl 3-oxobutanoate has a molecular weight of 198.26 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpent-1-enyl 3-oxobutanoate is sourced from PubChem (CID 174952172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).