3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol

C13H28O3 — CID 174734254

IUPAC3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol
SMILESCC(C)CCOCCC(C)C.OCC1CO1
InChIInChI=1S/C10H22O.C3H6O2/c1-9(2)5-7-11-8-6-10(3)4;4-1-3-2-5-3/h9-10H,5-8H2,1-4H3;3-4H,1-2H2
InChIKeyCLMLLDSAADBKIL-UHFFFAOYSA-N
MW232.36 g/mol
LogP2.47
Rot. Bonds7

About 3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol

3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol (PubChem CID 174734254) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol.

Molecular Properties

Compound Name3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol
PubChem CID174734254
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol
SMILESCC(C)CCOCCC(C)C.OCC1CO1
InChIInChI=1S/C10H22O.C3H6O2/c1-9(2)5-7-11-8-6-10(3)4;4-1-3-2-5-3/h9-10H,5-8H2,1-4H3;3-4H,1-2H2
InChIKeyCLMLLDSAADBKIL-UHFFFAOYSA-N
XLogP2.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-methylpropoxy)propane;oxiran-2-ylmethanol
CID 174542269
2-methylpropan-1-ol;oxiran-2-ylmethanol
CID 174774669
[5-(3-methylbutoxymethyl)oxolan-2-yl]methanol
CID 67357677
[5-(2-methylpropyl)-1,4-dioxan-2-yl]methanol
CID 153300794
oxiran-2-ylmethanol;1-pentoxypentane
CID 174542251
2-[2-(3-methylbutoxy)ethyl]oxetane
CID 150212884
1-hexoxyhexane;oxiran-2-ylmethanol
CID 87532682
oxiran-2-ylmethanol;propane
CID 91466926
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
2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428229
molecular iodine;oxiran-2-ylmethanol
CID 159687317

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol?
The IUPAC name of 3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol (CID 174734254) is 3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol.
What is the SMILES notation for 3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol?
The canonical SMILES for 3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol is CC(C)CCOCCC(C)C.OCC1CO1.
What is the InChIKey of 3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol?
The InChIKey is CLMLLDSAADBKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C3H6O2/c1-9(2)5-7-11-8-6-10(3)4;4-1-3-2-5-3/h9-10H,5-8H2,1-4H3;3-4H,1-2H2.
What are the key properties of 3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol?
3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol has a molecular weight of 232.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylbutoxy)butane;oxiran-2-ylmethanol is sourced from PubChem (CID 174734254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).