3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane

C12H18O2 — CID 140958843

IUPAC3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane
SMILESC#CCOCC(COCC#C)C(C)C
InChIInChI=1S/C12H18O2/c1-5-7-13-9-12(11(3)4)10-14-8-6-2/h1-2,11-12H,7-10H2,3-4H3
InChIKeyBOKZLMJCZVWGSP-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.56
Rot. Bonds7

About 3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane

3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane (PubChem CID 140958843) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane.

Molecular Properties

Compound Name3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane
PubChem CID140958843
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane
SMILESC#CCOCC(COCC#C)C(C)C
InChIInChI=1S/C12H18O2/c1-5-7-13-9-12(11(3)4)10-14-8-6-2/h1-2,11-12H,7-10H2,3-4H3
InChIKeyBOKZLMJCZVWGSP-UHFFFAOYSA-N
XLogP1.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-prop-2-ynoxypropane
CID 57470525
1,3-bis(prop-2-ynoxy)propan-2-amine
CID 166692396
(3S)-2,5-dimethyl-3-[[3-methyl-2-[[(2R)-4-methyl-2-propan-2-ylpentoxy]methyl]butoxy]methyl]hexane
CID 87692911
3-methyl-1-prop-2-enoxy-2-(prop-2-enoxymethyl)butane
CID 58115661
5-(1-prop-2-ynoxypropan-2-yl)-1,2-oxazole
CID 173185286
1-pentoxy-3-prop-2-ynoxypropan-2-ol
CID 53428013
1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane
CID 101354147
1-prop-2-ynoxyethanamine
CID 22236862
methyl 2-acetamido-3-prop-2-ynoxypropanoate
CID 75046402
2-(1-hydroxypropan-2-yloxy)-3-(2-prop-2-ynoxyethoxy)propan-1-ol
CID 158558957
methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate
CID 44542821
dichloro-dihydroxy-[3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propoxy]-λ5-phosphane
CID 175386707

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane?
The IUPAC name of 3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane (CID 140958843) is 3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane.
What is the SMILES notation for 3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane?
The canonical SMILES for 3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane is C#CCOCC(COCC#C)C(C)C.
What is the InChIKey of 3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane?
The InChIKey is BOKZLMJCZVWGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-7-13-9-12(11(3)4)10-14-8-6-2/h1-2,11-12H,7-10H2,3-4H3.
What are the key properties of 3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane?
3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane has a molecular weight of 194.27 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-2-ynoxy-2-(prop-2-ynoxymethyl)butane is sourced from PubChem (CID 140958843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).