propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate

C12H20O3 — CID 72951949

IUPACpropan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate
SMILESC=CC(C)(C)C(C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C12H20O3/c1-7-12(5,6)9(4)10(13)11(14)15-8(2)3/h7-9H,1H2,2-6H3
InChIKeyNQQHVQKFMBUNBR-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.36
Rot. Bonds5

About propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate

propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate (PubChem CID 72951949) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate
PubChem CID72951949
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namepropan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate
SMILESC=CC(C)(C)C(C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C12H20O3/c1-7-12(5,6)9(4)10(13)11(14)15-8(2)3/h7-9H,1H2,2-6H3
InChIKeyNQQHVQKFMBUNBR-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 3,4,4-trimethyl-2-oxohex-5-enoate?
The IUPAC name of propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate (CID 72951949) is propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate.
What is the SMILES notation for propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate?
The canonical SMILES for propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate is C=CC(C)(C)C(C)C(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate?
The InChIKey is NQQHVQKFMBUNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-12(5,6)9(4)10(13)11(14)15-8(2)3/h7-9H,1H2,2-6H3.
What are the key properties of propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate?
propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate is sourced from PubChem (CID 72951949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).