2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one

C14H22O3 — CID 88591198

IUPAC2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCOCCCC(=O)C(=C)C
InChIInChI=1S/C14H22O3/c1-11(2)13(15)7-5-9-17-10-6-8-14(16)12(3)4/h1,3,5-10H2,2,4H3
InChIKeyJOMGZBHVFZTTDQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.85
Rot. Bonds10

About 2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one

2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one (PubChem CID 88591198) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one.

Molecular Properties

Compound Name2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
PubChem CID88591198
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCOCCCC(=O)C(=C)C
InChIInChI=1S/C14H22O3/c1-11(2)13(15)7-5-9-17-10-6-8-14(16)12(3)4/h1,3,5-10H2,2,4H3
InChIKeyJOMGZBHVFZTTDQ-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one?
The IUPAC name of 2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one (CID 88591198) is 2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one.
What is the SMILES notation for 2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one?
The canonical SMILES for 2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one is C=C(C)C(=O)CCCOCCCC(=O)C(=C)C.
What is the InChIKey of 2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one?
The InChIKey is JOMGZBHVFZTTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-11(2)13(15)7-5-9-17-10-6-8-14(16)12(3)4/h1,3,5-10H2,2,4H3.
What are the key properties of 2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one?
2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one is sourced from PubChem (CID 88591198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).