2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol

C31H86O5 — CID 159756874

IUPAC2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol
SMILESC.C.C.C.C.C.C.CC(C)(C)C.CC(C)(C)CO.CC(C)(CO)CO.CC(C)O.CCC(C)(C)CO
InChIInChI=1S/C6H14O.C5H12O2.C5H12O.C5H12.C3H8O.7CH4/c1-4-6(2,3)5-7;1-5(2,3-6)4-7;1-5(2,3)4-6;1-5(2,3)4;1-3(2)4;;;;;;;/h7H,4-5H2,1-3H3;6-7H,3-4H2,1-2H3;6H,4H2,1-3H3;1-4H3;3-4H,1-2H3;7*1H4
InChIKeyNEJMQTPLIIGUQM-UHFFFAOYSA-N
MW539.02 g/mol
LogP9.33
Rot. Bonds4

About 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol

2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol (PubChem CID 159756874) has the molecular formula C31H86O5 and a molecular weight of 539.02 g/mol. Its IUPAC name is 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol.

Molecular Properties

Compound Name2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol
PubChem CID159756874
Molecular FormulaC31H86O5
Molecular Weight539.02 g/mol
Exact Mass538.65
IUPAC Name2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol
SMILESC.C.C.C.C.C.C.CC(C)(C)C.CC(C)(C)CO.CC(C)(CO)CO.CC(C)O.CCC(C)(C)CO
InChIInChI=1S/C6H14O.C5H12O2.C5H12O.C5H12.C3H8O.7CH4/c1-4-6(2,3)5-7;1-5(2,3-6)4-7;1-5(2,3)4-6;1-5(2,3)4;1-3(2)4;;;;;;;/h7H,4-5H2,1-3H3;6-7H,3-4H2,1-2H3;6H,4H2,1-3H3;1-4H3;3-4H,1-2H3;7*1H4
InChIKeyNEJMQTPLIIGUQM-UHFFFAOYSA-N
XLogP9.33
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 59.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
sodium;2,2-dimethylbutan-1-ol;hydride
CID 174392130
2,2-dimethylpropane-1,3-diol;dihydrochloride
CID 172807554
2,2-dimethylpropane-1,3-diol;hydrobromide
CID 162005939
CID 87364467
CID 87364467
tetrakis(3,3-dimethylpentane);methane
CID 159658641
3,3-dimethylpentane;methane
CID 158185076
alumane;2,2-dimethylpropan-1-ol
CID 174479314
3,3-dimethylpentane;2,2-dimethylpropane
CID 173299738
ethanol;methanol;2-methylpropan-2-ol;propan-2-ol
CID 157184290
methanol;2-methyl-2-(2-methylbutan-2-yloxy)butane;propan-2-ol
CID 137497560
benzene;2,2-dimethylpropane-1,3-diol
CID 162098096

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol?
The IUPAC name of 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol (CID 159756874) is 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol.
What is the SMILES notation for 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol?
The canonical SMILES for 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol is C.C.C.C.C.C.C.CC(C)(C)C.CC(C)(C)CO.CC(C)(CO)CO.CC(C)O.CCC(C)(C)CO.
What is the InChIKey of 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol?
The InChIKey is NEJMQTPLIIGUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C5H12O2.C5H12O.C5H12.C3H8O.7CH4/c1-4-6(2,3)5-7;1-5(2,3-6)4-7;1-5(2,3)4-6;1-5(2,3)4;1-3(2)4;;;;;;;/h7H,4-5H2,1-3H3;6-7H,3-4H2,1-2H3;6H,4H2,1-3H3;1-4H3;3-4H,1-2H3;7*1H4.
What are the key properties of 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol?
2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol has a molecular weight of 539.02 g/mol, XLogP of 9.33, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutan-1-ol;2,2-dimethylpropane;2,2-dimethylpropane-1,3-diol;2,2-dimethylpropan-1-ol;methane;propan-2-ol is sourced from PubChem (CID 159756874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).