4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol

C10H22O3 — CID 57198401

IUPAC4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol
SMILESCC(C)(O)CCOCCC(C)(C)O
InChIInChI=1S/C10H22O3/c1-9(2,11)5-7-13-8-6-10(3,4)12/h11-12H,5-8H2,1-4H3
InChIKeyXPBGCKNVIQQILN-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.33
Rot. Bonds6

About 4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol

4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol (PubChem CID 57198401) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol
PubChem CID57198401
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol
SMILESCC(C)(O)CCOCCC(C)(C)O
InChIInChI=1S/C10H22O3/c1-9(2,11)5-7-13-8-6-10(3,4)12/h11-12H,5-8H2,1-4H3
InChIKeyXPBGCKNVIQQILN-UHFFFAOYSA-N
XLogP1.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol?
The IUPAC name of 4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol (CID 57198401) is 4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol?
The canonical SMILES for 4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol is CC(C)(O)CCOCCC(C)(C)O.
What is the InChIKey of 4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol?
The InChIKey is XPBGCKNVIQQILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3/c1-9(2,11)5-7-13-8-6-10(3,4)12/h11-12H,5-8H2,1-4H3.
What are the key properties of 4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol?
4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol has a molecular weight of 190.28 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutoxy)-2-methylbutan-2-ol is sourced from PubChem (CID 57198401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).