1-(2,2-dimethylbutoxy)but-3-en-2-one

C10H18O2 — CID 58587365

IUPAC1-(2,2-dimethylbutoxy)but-3-en-2-one
SMILESC=CC(=O)COCC(C)(C)CC
InChIInChI=1S/C10H18O2/c1-5-9(11)7-12-8-10(3,4)6-2/h5H,1,6-8H2,2-4H3
InChIKeyVFETVLWMUCLQAG-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.19
Rot. Bonds6

About 1-(2,2-dimethylbutoxy)but-3-en-2-one

1-(2,2-dimethylbutoxy)but-3-en-2-one (PubChem CID 58587365) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-(2,2-dimethylbutoxy)but-3-en-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylbutoxy)but-3-en-2-one
PubChem CID58587365
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-(2,2-dimethylbutoxy)but-3-en-2-one
SMILESC=CC(=O)COCC(C)(C)CC
InChIInChI=1S/C10H18O2/c1-5-9(11)7-12-8-10(3,4)6-2/h5H,1,6-8H2,2-4H3
InChIKeyVFETVLWMUCLQAG-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.19
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

1-Butoxybut-3-en-2-one
CID 15942424
1-(2,2-Dimethylpropoxy)but-3-en-2-one
CID 20617606
1-[2,2-Bis(prop-2-enoxymethyl)butoxy]but-3-en-2-one
CID 20740944
1-[2,2-Bis(2-oxobut-3-enoxymethyl)butoxy]but-3-en-2-one
CID 22944779
4-Butoxy-4-methylpent-1-en-3-one
CID 88869728
1-Butan-2-yloxybut-3-en-2-one;propane
CID 91217858
1-(Tert-butoxy)but-3-en-2-one
CID 105110926
4-(3-Ethoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
CID 117795674
4-(4,4-Dimethylpentan-2-yloxy)-4-methylpent-1-en-3-one
CID 123450249
4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one
CID 130254606
4-Methyl-4-(3-methylbutoxy)pent-1-en-3-one
CID 132131303
4-(3-Methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
CID 134568410

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutoxy)but-3-en-2-one?
The IUPAC name of 1-(2,2-dimethylbutoxy)but-3-en-2-one (CID 58587365) is 1-(2,2-dimethylbutoxy)but-3-en-2-one.
What is the SMILES notation for 1-(2,2-dimethylbutoxy)but-3-en-2-one?
The canonical SMILES for 1-(2,2-dimethylbutoxy)but-3-en-2-one is C=CC(=O)COCC(C)(C)CC.
What is the InChIKey of 1-(2,2-dimethylbutoxy)but-3-en-2-one?
The InChIKey is VFETVLWMUCLQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-9(11)7-12-8-10(3,4)6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of 1-(2,2-dimethylbutoxy)but-3-en-2-one?
1-(2,2-dimethylbutoxy)but-3-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutoxy)but-3-en-2-one is sourced from PubChem (CID 58587365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).