2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one

C13H24O2 — CID 59143602

IUPAC2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one
SMILESC=CCOC(C(=O)CC(C)C)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-8-15-12(13(4,5)6)11(14)9-10(2)3/h7,10,12H,1,8-9H2,2-6H3
InChIKeyBVXVIPOFZNDEAG-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.22
Rot. Bonds6

About 2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one

2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one (PubChem CID 59143602) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one.

Molecular Properties

Compound Name2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one
PubChem CID59143602
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one
SMILESC=CCOC(C(=O)CC(C)C)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-8-15-12(13(4,5)6)11(14)9-10(2)3/h7,10,12H,1,8-9H2,2-6H3
InChIKeyBVXVIPOFZNDEAG-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one?
The IUPAC name of 2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one (CID 59143602) is 2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one.
What is the SMILES notation for 2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one?
The canonical SMILES for 2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one is C=CCOC(C(=O)CC(C)C)C(C)(C)C.
What is the InChIKey of 2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one?
The InChIKey is BVXVIPOFZNDEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-8-15-12(13(4,5)6)11(14)9-10(2)3/h7,10,12H,1,8-9H2,2-6H3.
What are the key properties of 2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one?
2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one has a molecular weight of 212.33 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-3-prop-2-enoxyheptan-4-one is sourced from PubChem (CID 59143602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).