4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one

C13H26O2 — CID 62913860

IUPAC4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one
SMILESCC(=O)C(CCOCCC(C)C)C(C)C
InChIInChI=1S/C13H26O2/c1-10(2)6-8-15-9-7-13(11(3)4)12(5)14/h10-11,13H,6-9H2,1-5H3
InChIKeyVGFVFQFWVDPFML-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.30
Rot. Bonds8

About 4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one

4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one (PubChem CID 62913860) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one
PubChem CID62913860
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one
SMILESCC(=O)C(CCOCCC(C)C)C(C)C
InChIInChI=1S/C13H26O2/c1-10(2)6-8-15-9-7-13(11(3)4)12(5)14/h10-11,13H,6-9H2,1-5H3
InChIKeyVGFVFQFWVDPFML-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-hydroxyethoxy)ethyl]-4-methylpentan-2-one
CID 79417699
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
2-(3-methylbutoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793356
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
2-[2-(3-methylbutoxy)ethoxy]acetic acid
CID 112692943
6-hydroxy-3-propan-2-ylhexan-2-one
CID 20681326
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
4-methyl-6-(3-methylbutoxy)hexan-3-one
CID 63550352
2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428229
ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)
CID 174646492

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one?
The IUPAC name of 4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one (CID 62913860) is 4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one is CC(=O)C(CCOCCC(C)C)C(C)C.
What is the InChIKey of 4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one?
The InChIKey is VGFVFQFWVDPFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-10(2)6-8-15-9-7-13(11(3)4)12(5)14/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one?
4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one has a molecular weight of 214.35 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(3-methylbutoxy)ethyl]pentan-2-one is sourced from PubChem (CID 62913860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).