1,1-dimethoxy-2,3,3-trimethylbutan-2-ol

C9H20O3 — CID 11095160

IUPAC1,1-dimethoxy-2,3,3-trimethylbutan-2-ol
SMILESCOC(OC)C(C)(O)C(C)(C)C
InChIInChI=1S/C9H20O3/c1-8(2,3)9(4,10)7(11-5)12-6/h7,10H,1-6H3
InChIKeyXSUQRHTYDWAZCM-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.40
Rot. Bonds3

About 1,1-dimethoxy-2,3,3-trimethylbutan-2-ol

1,1-dimethoxy-2,3,3-trimethylbutan-2-ol (PubChem CID 11095160) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,1-dimethoxy-2,3,3-trimethylbutan-2-ol.

Molecular Properties

Compound Name1,1-dimethoxy-2,3,3-trimethylbutan-2-ol
PubChem CID11095160
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1,1-dimethoxy-2,3,3-trimethylbutan-2-ol
SMILESCOC(OC)C(C)(O)C(C)(C)C
InChIInChI=1S/C9H20O3/c1-8(2,3)9(4,10)7(11-5)12-6/h7,10H,1-6H3
InChIKeyXSUQRHTYDWAZCM-UHFFFAOYSA-N
XLogP1.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-2,3,3-trimethylbutan-2-ol?
The IUPAC name of 1,1-dimethoxy-2,3,3-trimethylbutan-2-ol (CID 11095160) is 1,1-dimethoxy-2,3,3-trimethylbutan-2-ol.
What is the SMILES notation for 1,1-dimethoxy-2,3,3-trimethylbutan-2-ol?
The canonical SMILES for 1,1-dimethoxy-2,3,3-trimethylbutan-2-ol is COC(OC)C(C)(O)C(C)(C)C.
What is the InChIKey of 1,1-dimethoxy-2,3,3-trimethylbutan-2-ol?
The InChIKey is XSUQRHTYDWAZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-8(2,3)9(4,10)7(11-5)12-6/h7,10H,1-6H3.
What are the key properties of 1,1-dimethoxy-2,3,3-trimethylbutan-2-ol?
1,1-dimethoxy-2,3,3-trimethylbutan-2-ol has a molecular weight of 176.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-2,3,3-trimethylbutan-2-ol is sourced from PubChem (CID 11095160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).