propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate

C13H22O3 — CID 174581736

IUPACpropan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate
SMILESC=CCC(C(C)=O)(C(=O)OC(C)C)C(C)C
InChIInChI=1S/C13H22O3/c1-7-8-13(9(2)3,11(6)14)12(15)16-10(4)5/h7,9-10H,1,8H2,2-6H3
InChIKeyKKGXJGNMBUPGEK-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.75
Rot. Bonds6

About propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate

propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate (PubChem CID 174581736) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate
PubChem CID174581736
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepropan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate
SMILESC=CCC(C(C)=O)(C(=O)OC(C)C)C(C)C
InChIInChI=1S/C13H22O3/c1-7-8-13(9(2)3,11(6)14)12(15)16-10(4)5/h7,9-10H,1,8H2,2-6H3
InChIKeyKKGXJGNMBUPGEK-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate?
The IUPAC name of propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate (CID 174581736) is propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate.
What is the SMILES notation for propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate?
The canonical SMILES for propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate is C=CCC(C(C)=O)(C(=O)OC(C)C)C(C)C.
What is the InChIKey of propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate?
The InChIKey is KKGXJGNMBUPGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-7-8-13(9(2)3,11(6)14)12(15)16-10(4)5/h7,9-10H,1,8H2,2-6H3.
What are the key properties of propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate?
propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate is sourced from PubChem (CID 174581736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).