[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate

C13H22O4 — CID 89098522

IUPAC[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OC(C)=O
InChIInChI=1S/C13H22O4/c1-7-11(15)13(5,6)16-9-8-12(3,4)17-10(2)14/h7H,1,8-9H2,2-6H3
InChIKeyBAEDWGMTNQLEQK-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.27
Rot. Bonds7

About [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate

[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate (PubChem CID 89098522) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate
PubChem CID89098522
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)OC(C)=O
InChIInChI=1S/C13H22O4/c1-7-11(15)13(5,6)16-9-8-12(3,4)17-10(2)14/h7H,1,8-9H2,2-6H3
InChIKeyBAEDWGMTNQLEQK-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate?
The IUPAC name of [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate (CID 89098522) is [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate.
What is the SMILES notation for [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate?
The canonical SMILES for [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate is C=CC(=O)C(C)(C)OCCC(C)(C)OC(C)=O.
What is the InChIKey of [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate?
The InChIKey is BAEDWGMTNQLEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-7-11(15)13(5,6)16-9-8-12(3,4)17-10(2)14/h7H,1,8-9H2,2-6H3.
What are the key properties of [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate?
[2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate has a molecular weight of 242.31 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] acetate is sourced from PubChem (CID 89098522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).