3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane

C12H22O — CID 123970700

IUPAC3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane
SMILESC#CCC(C)(C)OCCC(C)(C)C
InChIInChI=1S/C12H22O/c1-7-8-12(5,6)13-10-9-11(2,3)4/h1H,8-10H2,2-6H3
InChIKeyGOAHZYBGKNHTHH-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.24
Rot. Bonds4

About 3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane

3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane (PubChem CID 123970700) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane
PubChem CID123970700
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane
SMILESC#CCC(C)(C)OCCC(C)(C)C
InChIInChI=1S/C12H22O/c1-7-8-12(5,6)13-10-9-11(2,3)4/h1H,8-10H2,2-6H3
InChIKeyGOAHZYBGKNHTHH-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne
CID 130389054
1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione
CID 91346844
2-(3,3-dimethylbutoxy)-2-methylpropan-1-ol
CID 123870350
2-methyl-6-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxyoxane-3,4,5-triol
CID 155082504
trimethyl(2-methylpent-4-yn-2-yloxy)silane
CID 11708134
3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 546092
ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate
CID 142467709
9,9-dimethyldec-1-yne
CID 169300385
3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine
CID 155444682
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 35581643
3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane
CID 89181317

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane?
The IUPAC name of 3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane (CID 123970700) is 3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane?
The canonical SMILES for 3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane is C#CCC(C)(C)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane?
The InChIKey is GOAHZYBGKNHTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-7-8-12(5,6)13-10-9-11(2,3)4/h1H,8-10H2,2-6H3.
What are the key properties of 3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane?
3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane has a molecular weight of 182.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane is sourced from PubChem (CID 123970700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).