propan-2-yl (E)-7-methyl-3-oxooct-4-enoate

C12H20O3 — CID 6385291

IUPACpropan-2-yl (E)-7-methyl-3-oxooct-4-enoate
SMILESCC(C)C/C=C/C(=O)CC(=O)OC(C)C
InChIInChI=1S/C12H20O3/c1-9(2)6-5-7-11(13)8-12(14)15-10(3)4/h5,7,9-10H,6,8H2,1-4H3/b7-5+
InChIKeyXWQHVQXTZJHLQT-FNORWQNLSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds6

About propan-2-yl (E)-7-methyl-3-oxooct-4-enoate

propan-2-yl (E)-7-methyl-3-oxooct-4-enoate (PubChem CID 6385291) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is propan-2-yl (E)-7-methyl-3-oxooct-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-7-methyl-3-oxooct-4-enoate
PubChem CID6385291
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namepropan-2-yl (E)-7-methyl-3-oxooct-4-enoate
SMILESCC(C)C/C=C/C(=O)CC(=O)OC(C)C
InChIInChI=1S/C12H20O3/c1-9(2)6-5-7-11(13)8-12(14)15-10(3)4/h5,7,9-10H,6,8H2,1-4H3/b7-5+
InChIKeyXWQHVQXTZJHLQT-FNORWQNLSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-7-methyl-3-oxooct-4-enoate?
The IUPAC name of propan-2-yl (E)-7-methyl-3-oxooct-4-enoate (CID 6385291) is propan-2-yl (E)-7-methyl-3-oxooct-4-enoate.
What is the SMILES notation for propan-2-yl (E)-7-methyl-3-oxooct-4-enoate?
The canonical SMILES for propan-2-yl (E)-7-methyl-3-oxooct-4-enoate is CC(C)C/C=C/C(=O)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-7-methyl-3-oxooct-4-enoate?
The InChIKey is XWQHVQXTZJHLQT-FNORWQNLSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)6-5-7-11(13)8-12(14)15-10(3)4/h5,7,9-10H,6,8H2,1-4H3/b7-5+.
What are the key properties of propan-2-yl (E)-7-methyl-3-oxooct-4-enoate?
propan-2-yl (E)-7-methyl-3-oxooct-4-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-7-methyl-3-oxooct-4-enoate is sourced from PubChem (CID 6385291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).