1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one

C13H26O3 — CID 88916536

IUPAC1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one
SMILESCCCCOCCOCCC(=O)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-5-6-8-15-10-11-16-9-7-12(14)13(2,3)4/h5-11H2,1-4H3
InChIKeyDOEWBSSNQMQPAU-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.83
Rot. Bonds9

About 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one

1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one (PubChem CID 88916536) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one
PubChem CID88916536
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one
SMILESCCCCOCCOCCC(=O)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-5-6-8-15-10-11-16-9-7-12(14)13(2,3)4/h5-11H2,1-4H3
InChIKeyDOEWBSSNQMQPAU-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
CID 43800229
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
4,4-dimethyl-1-[2-[2-(propylamino)ethoxy]ethoxy]pentan-3-one
CID 160706434
1-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 162486485
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
5-(2-butoxyethoxy)-1,1,1-trifluoropentan-2-one
CID 157126215
N-[2-[2-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 158125954
1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one;ethane;molecular hydrogen
CID 156735954
1-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 59078266
1-butoxybutane;propan-2-one
CID 18424800
3-butoxypropanamide;ethane
CID 176554640
acetic acid;1-butoxybutane
CID 22256220

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one (CID 88916536) is 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one is CCCCOCCOCCC(=O)C(C)(C)C.
What is the InChIKey of 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one?
The InChIKey is DOEWBSSNQMQPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-6-8-15-10-11-16-9-7-12(14)13(2,3)4/h5-11H2,1-4H3.
What are the key properties of 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one?
1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one has a molecular weight of 230.35 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 88916536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).