2-methoxy-2,5-dimethylhex-4-en-3-one

C9H16O2 — CID 79198324

IUPAC2-methoxy-2,5-dimethylhex-4-en-3-one
SMILESCOC(C)(C)C(=O)C=C(C)C
InChIInChI=1S/C9H16O2/c1-7(2)6-8(10)9(3,4)11-5/h6H,1-5H3
InChIKeyQPRKJVRPGCPQGJ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds3

About 2-methoxy-2,5-dimethylhex-4-en-3-one

2-methoxy-2,5-dimethylhex-4-en-3-one (PubChem CID 79198324) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-methoxy-2,5-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name2-methoxy-2,5-dimethylhex-4-en-3-one
PubChem CID79198324
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-methoxy-2,5-dimethylhex-4-en-3-one
SMILESCOC(C)(C)C(=O)C=C(C)C
InChIInChI=1S/C9H16O2/c1-7(2)6-8(10)9(3,4)11-5/h6H,1-5H3
InChIKeyQPRKJVRPGCPQGJ-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
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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Related Compounds

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CID 73229446
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4-Methyl-1-(4-methyl-2-oxopent-3-enoxy)pent-3-en-2-one
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2-Methoxy-6-methyloct-4-en-3-one
CID 123447764

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2,5-dimethylhex-4-en-3-one?
The IUPAC name of 2-methoxy-2,5-dimethylhex-4-en-3-one (CID 79198324) is 2-methoxy-2,5-dimethylhex-4-en-3-one.
What is the SMILES notation for 2-methoxy-2,5-dimethylhex-4-en-3-one?
The canonical SMILES for 2-methoxy-2,5-dimethylhex-4-en-3-one is COC(C)(C)C(=O)C=C(C)C.
What is the InChIKey of 2-methoxy-2,5-dimethylhex-4-en-3-one?
The InChIKey is QPRKJVRPGCPQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)6-8(10)9(3,4)11-5/h6H,1-5H3.
What are the key properties of 2-methoxy-2,5-dimethylhex-4-en-3-one?
2-methoxy-2,5-dimethylhex-4-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2,5-dimethylhex-4-en-3-one is sourced from PubChem (CID 79198324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).