(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one

C13H24O2 — CID 89033477

IUPAC(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one
SMILESC/C=C/C(=O)C(C)(CC)OCCC(C)C
InChIInChI=1S/C13H24O2/c1-6-8-12(14)13(5,7-2)15-10-9-11(3)4/h6,8,11H,7,9-10H2,1-5H3/b8-6+
InChIKeyRQYPYYVCQJXTHI-SOFGYWHQSA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds7

About (E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one

(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one (PubChem CID 89033477) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one.

Molecular Properties

Compound Name(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one
PubChem CID89033477
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one
SMILESC/C=C/C(=O)C(C)(CC)OCCC(C)C
InChIInChI=1S/C13H24O2/c1-6-8-12(14)13(5,7-2)15-10-9-11(3)4/h6,8,11H,7,9-10H2,1-5H3/b8-6+
InChIKeyRQYPYYVCQJXTHI-SOFGYWHQSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one?
The IUPAC name of (E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one (CID 89033477) is (E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one.
What is the SMILES notation for (E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one?
The canonical SMILES for (E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one is C/C=C/C(=O)C(C)(CC)OCCC(C)C.
What is the InChIKey of (E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one?
The InChIKey is RQYPYYVCQJXTHI-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-8-12(14)13(5,7-2)15-10-9-11(3)4/h6,8,11H,7,9-10H2,1-5H3/b8-6+.
What are the key properties of (E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one?
(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one has a molecular weight of 212.33 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one is sourced from PubChem (CID 89033477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).