3-(4,4-dimethylpentan-2-yloxy)butan-2-ol

C11H24O2 — CID 546003

IUPAC3-(4,4-dimethylpentan-2-yloxy)butan-2-ol
SMILESCC(CC(C)(C)C)OC(C)C(C)O
InChIInChI=1S/C11H24O2/c1-8(7-11(4,5)6)13-10(3)9(2)12/h8-10,12H,7H2,1-6H3
InChIKeyHRCSWLFBZQYFSX-UHFFFAOYSA-N
MW188.31 g/mol
LogP2.60
Rot. Bonds4

About 3-(4,4-dimethylpentan-2-yloxy)butan-2-ol

3-(4,4-dimethylpentan-2-yloxy)butan-2-ol (PubChem CID 546003) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is 3-(4,4-dimethylpentan-2-yloxy)butan-2-ol.

Molecular Properties

Compound Name3-(4,4-dimethylpentan-2-yloxy)butan-2-ol
PubChem CID546003
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name3-(4,4-dimethylpentan-2-yloxy)butan-2-ol
SMILESCC(CC(C)(C)C)OC(C)C(C)O
InChIInChI=1S/C11H24O2/c1-8(7-11(4,5)6)13-10(3)9(2)12/h8-10,12H,7H2,1-6H3
InChIKeyHRCSWLFBZQYFSX-UHFFFAOYSA-N
XLogP2.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentan-2-yloxy)butan-2-ol?
The IUPAC name of 3-(4,4-dimethylpentan-2-yloxy)butan-2-ol (CID 546003) is 3-(4,4-dimethylpentan-2-yloxy)butan-2-ol.
What is the SMILES notation for 3-(4,4-dimethylpentan-2-yloxy)butan-2-ol?
The canonical SMILES for 3-(4,4-dimethylpentan-2-yloxy)butan-2-ol is CC(CC(C)(C)C)OC(C)C(C)O.
What is the InChIKey of 3-(4,4-dimethylpentan-2-yloxy)butan-2-ol?
The InChIKey is HRCSWLFBZQYFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2/c1-8(7-11(4,5)6)13-10(3)9(2)12/h8-10,12H,7H2,1-6H3.
What are the key properties of 3-(4,4-dimethylpentan-2-yloxy)butan-2-ol?
3-(4,4-dimethylpentan-2-yloxy)butan-2-ol has a molecular weight of 188.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentan-2-yloxy)butan-2-ol is sourced from PubChem (CID 546003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).