5-butoxy-4,4-dimethylpent-1-en-3-one

C11H20O2 — CID 176798627

IUPAC5-butoxy-4,4-dimethylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)COCCCC
InChIInChI=1S/C11H20O2/c1-5-7-8-13-9-11(3,4)10(12)6-2/h6H,2,5,7-9H2,1,3-4H3
InChIKeyRARGLJCEVXUNJG-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.58
Rot. Bonds7

About 5-butoxy-4,4-dimethylpent-1-en-3-one

5-butoxy-4,4-dimethylpent-1-en-3-one (PubChem CID 176798627) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 5-butoxy-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name5-butoxy-4,4-dimethylpent-1-en-3-one
PubChem CID176798627
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name5-butoxy-4,4-dimethylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)COCCCC
InChIInChI=1S/C11H20O2/c1-5-7-8-13-9-11(3,4)10(12)6-2/h6H,2,5,7-9H2,1,3-4H3
InChIKeyRARGLJCEVXUNJG-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

8-Methoxy-3,3-dimethyloct-4-ene-2,6-dione
CID 73804392
4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester
CID 11229035
(E)-8-methoxy-3,3-dimethyloct-4-ene-2,6-dione
CID 21580149
5-Propoxypent-1-en-3-one
CID 22964566
4-(Ethoxymethyl)hex-1-en-3-one
CID 22992607
3,3-Dimethyl-2,3-dihydropyran-4-one
CID 23533541
5-Butoxypent-1-en-3-one
CID 23534053
5-Propan-2-yloxypent-1-en-3-one
CID 57244368
5-(3-Oxopent-4-enoxy)pent-1-en-3-one
CID 57263299
3-Oxopent-4-enyl 2,2-dimethylbutanoate
CID 58803612
5-[2,2-Bis(3-oxopent-4-enoxymethyl)butoxy]pent-1-en-3-one
CID 59769058
1-Ethoxy-4,4-dimethylpent-1-EN-3-one
CID 63709898

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-4,4-dimethylpent-1-en-3-one?
The IUPAC name of 5-butoxy-4,4-dimethylpent-1-en-3-one (CID 176798627) is 5-butoxy-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 5-butoxy-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 5-butoxy-4,4-dimethylpent-1-en-3-one is C=CC(=O)C(C)(C)COCCCC.
What is the InChIKey of 5-butoxy-4,4-dimethylpent-1-en-3-one?
The InChIKey is RARGLJCEVXUNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-7-8-13-9-11(3,4)10(12)6-2/h6H,2,5,7-9H2,1,3-4H3.
What are the key properties of 5-butoxy-4,4-dimethylpent-1-en-3-one?
5-butoxy-4,4-dimethylpent-1-en-3-one has a molecular weight of 184.28 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 176798627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).