3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol

C15H34O2 — CID 87852869

IUPAC3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol
SMILESCC(C)CCOCCC(C)C.CCCC(C)O
InChIInChI=1S/C10H22O.C5H12O/c1-9(2)5-7-11-8-6-10(3)4;1-3-4-5(2)6/h9-10H,5-8H2,1-4H3;5-6H,3-4H2,1-2H3
InChIKeyVLTORVNSQHOIAC-UHFFFAOYSA-N
MW246.43 g/mol
LogP4.26
Rot. Bonds8

About 3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol

3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol (PubChem CID 87852869) has the molecular formula C15H34O2 and a molecular weight of 246.43 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol
PubChem CID87852869
Molecular FormulaC15H34O2
Molecular Weight246.43 g/mol
Exact Mass246.26
IUPAC Name3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol
SMILESCC(C)CCOCCC(C)C.CCCC(C)O
InChIInChI=1S/C10H22O.C5H12O/c1-9(2)5-7-11-8-6-10(3)4;1-3-4-5(2)6/h9-10H,5-8H2,1-4H3;5-6H,3-4H2,1-2H3
InChIKeyVLTORVNSQHOIAC-UHFFFAOYSA-N
XLogP4.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol?
The IUPAC name of 3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol (CID 87852869) is 3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol.
What is the SMILES notation for 3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol?
The canonical SMILES for 3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol is CC(C)CCOCCC(C)C.CCCC(C)O.
What is the InChIKey of 3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol?
The InChIKey is VLTORVNSQHOIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C5H12O/c1-9(2)5-7-11-8-6-10(3)4;1-3-4-5(2)6/h9-10H,5-8H2,1-4H3;5-6H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol?
3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol has a molecular weight of 246.43 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylbutoxy)butane;pentan-2-ol is sourced from PubChem (CID 87852869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).