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

C16H36O2 — CID 87071350

IUPAC3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol
SMILESCC(C)CCOCCC(C)C.CCC(C)(O)CC
InChIInChI=1S/C10H22O.C6H14O/c1-9(2)5-7-11-8-6-10(3)4;1-4-6(3,7)5-2/h9-10H,5-8H2,1-4H3;7H,4-5H2,1-3H3
InChIKeyPJHBNQDNLWBKKG-UHFFFAOYSA-N
MW260.46 g/mol
LogP4.65
Rot. Bonds8

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

3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol (PubChem CID 87071350) has the molecular formula C16H36O2 and a molecular weight of 260.46 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol
PubChem CID87071350
Molecular FormulaC16H36O2
Molecular Weight260.46 g/mol
Exact Mass260.27
IUPAC Name3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol
SMILESCC(C)CCOCCC(C)C.CCC(C)(O)CC
InChIInChI=1S/C10H22O.C6H14O/c1-9(2)5-7-11-8-6-10(3)4;1-4-6(3,7)5-2/h9-10H,5-8H2,1-4H3;7H,4-5H2,1-3H3
InChIKeyPJHBNQDNLWBKKG-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
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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Related Compounds

CID 19602316
CID 19602316
CID 20578015
CID 20578015
CID 53655740
CID 53655740
CID 87110602
CID 87110602
CID 87248461
CID 87248461
CID 87248503
CID 87248503
CID 87535466
CID 87535466
CID 87765232
CID 87765232
CID 87852869
CID 87852869
CID 87852873
CID 87852873
CID 87852874
CID 87852874
CID 88228934
CID 88228934

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol?
The IUPAC name of 3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol (CID 87071350) is 3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol.
What is the SMILES notation for 3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol?
The canonical SMILES for 3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol is CC(C)CCOCCC(C)C.CCC(C)(O)CC.
What is the InChIKey of 3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol?
The InChIKey is PJHBNQDNLWBKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C6H14O/c1-9(2)5-7-11-8-6-10(3)4;1-4-6(3,7)5-2/h9-10H,5-8H2,1-4H3;7H,4-5H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol?
3-methyl-1-(3-methylbutoxy)butane;3-methylpentan-3-ol has a molecular weight of 260.46 g/mol, XLogP of 4.65, 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;3-methylpentan-3-ol is sourced from PubChem (CID 87071350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).