3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol

C16H36O2 — CID 87852874

IUPAC3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol
SMILESCC(C)CC(C)O.CC(C)CCOCCC(C)C
InChIInChI=1S/C10H22O.C6H14O/c1-9(2)5-7-11-8-6-10(3)4;1-5(2)4-6(3)7/h9-10H,5-8H2,1-4H3;5-7H,4H2,1-3H3
InChIKeySGPBSQCYZCLYHG-UHFFFAOYSA-N
MW260.46 g/mol
LogP4.51
Rot. Bonds8

About 3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol

3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol (PubChem CID 87852874) has the molecular formula C16H36O2 and a molecular weight of 260.46 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol
PubChem CID87852874
Molecular FormulaC16H36O2
Molecular Weight260.46 g/mol
Exact Mass260.27
IUPAC Name3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol
SMILESCC(C)CC(C)O.CC(C)CCOCCC(C)C
InChIInChI=1S/C10H22O.C6H14O/c1-9(2)5-7-11-8-6-10(3)4;1-5(2)4-6(3)7/h9-10H,5-8H2,1-4H3;5-7H,4H2,1-3H3
InChIKeySGPBSQCYZCLYHG-UHFFFAOYSA-N
XLogP4.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.46
LogP ≤ 54.51
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;4-methylpentan-2-ol?
The IUPAC name of 3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol (CID 87852874) is 3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol.
What is the SMILES notation for 3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol?
The canonical SMILES for 3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol is CC(C)CC(C)O.CC(C)CCOCCC(C)C.
What is the InChIKey of 3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol?
The InChIKey is SGPBSQCYZCLYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C6H14O/c1-9(2)5-7-11-8-6-10(3)4;1-5(2)4-6(3)7/h9-10H,5-8H2,1-4H3;5-7H,4H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol?
3-methyl-1-(3-methylbutoxy)butane;4-methylpentan-2-ol has a molecular weight of 260.46 g/mol, XLogP of 4.51, 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;4-methylpentan-2-ol is sourced from PubChem (CID 87852874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).