3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol

C22H50O3 — CID 158069873

IUPAC3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol
SMILESCC(C)(C)CCO.CC(C)C(O)CC(C)(C)C.COCCC(C)(C)C
InChIInChI=1S/C9H20O.C7H16O.C6H14O/c1-7(2)8(10)6-9(3,4)5;1-7(2,3)5-6-8-4;1-6(2,3)4-5-7/h7-8,10H,6H2,1-5H3;5-6H2,1-4H3;7H,4-5H2,1-3H3
InChIKeyFLRUEQZWCRUJSN-UHFFFAOYSA-N
MW362.64 g/mol
LogP5.92
Rot. Bonds5

About 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol

3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol (PubChem CID 158069873) has the molecular formula C22H50O3 and a molecular weight of 362.64 g/mol. Its IUPAC name is 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol.

Molecular Properties

Compound Name3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol
PubChem CID158069873
Molecular FormulaC22H50O3
Molecular Weight362.64 g/mol
Exact Mass362.38
IUPAC Name3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol
SMILESCC(C)(C)CCO.CC(C)C(O)CC(C)(C)C.COCCC(C)(C)C
InChIInChI=1S/C9H20O.C7H16O.C6H14O/c1-7(2)8(10)6-9(3,4)5;1-7(2,3)5-6-8-4;1-6(2,3)4-5-7/h7-8,10H,6H2,1-5H3;5-6H2,1-4H3;7H,4-5H2,1-3H3
InChIKeyFLRUEQZWCRUJSN-UHFFFAOYSA-N
XLogP5.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol with MolForge

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Related Compounds

(3R)-2,5,5-trimethylhexan-3-ol
CID 167343865
1-methoxy-3,3-dimethylbutane;2,2,3-trimethylbutane
CID 158785130
ethane;1-methoxy-3,3-dimethylbutane
CID 143141249
3,3-dimethylbutan-1-ol;ethane
CID 155708762
2,6,6-trimethylheptan-3-ol
CID 20577986
lanthanum;2-methoxyethanol;propan-2-ol
CID 161158701
1-methoxy-3,3,4,5-tetramethylhexane
CID 123458984
2-(3,3-dimethylbutoxy)pentan-3-ol
CID 66225389
(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
CID 88965290
1,3-dimethoxy-4,4-dimethylpentan-2-ol
CID 116713162
1-(3,3-dimethylbutoxy)propan-2-ol
CID 66225611
3,3-dimethylbutan-1-ol;5,5-dimethylhexane-1,2-diol;4,4-dimethylpentane-1,2-diol;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;(2S)-2,3,3-trimethylbutan-1-ol
CID 158586142

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol?
The IUPAC name of 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol (CID 158069873) is 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol.
What is the SMILES notation for 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol?
The canonical SMILES for 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol is CC(C)(C)CCO.CC(C)C(O)CC(C)(C)C.COCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol?
The InChIKey is FLRUEQZWCRUJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O.C7H16O.C6H14O/c1-7(2)8(10)6-9(3,4)5;1-7(2,3)5-6-8-4;1-6(2,3)4-5-7/h7-8,10H,6H2,1-5H3;5-6H2,1-4H3;7H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol?
3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol has a molecular weight of 362.64 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-1-ol;1-methoxy-3,3-dimethylbutane;2,5,5-trimethylhexan-3-ol is sourced from PubChem (CID 158069873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).