3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane

C12H22O2 — CID 118372615

IUPAC3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane
SMILESC#CCCOCC(CC)(CC)COC
InChIInChI=1S/C12H22O2/c1-5-8-9-14-11-12(6-2,7-3)10-13-4/h1H,6-11H2,2-4H3
InChIKeyFDWUGZMPYCNMMM-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.48
Rot. Bonds8

About 3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane

3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane (PubChem CID 118372615) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane.

Molecular Properties

Compound Name3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane
PubChem CID118372615
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane
SMILESC#CCCOCC(CC)(CC)COC
InChIInChI=1S/C12H22O2/c1-5-8-9-14-11-12(6-2,7-3)10-13-4/h1H,6-11H2,2-4H3
InChIKeyFDWUGZMPYCNMMM-UHFFFAOYSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane?
The IUPAC name of 3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane (CID 118372615) is 3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane.
What is the SMILES notation for 3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane?
The canonical SMILES for 3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane is C#CCCOCC(CC)(CC)COC.
What is the InChIKey of 3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane?
The InChIKey is FDWUGZMPYCNMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-8-9-14-11-12(6-2,7-3)10-13-4/h1H,6-11H2,2-4H3.
What are the key properties of 3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane?
3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane has a molecular weight of 198.31 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-ynoxymethyl)-3-(methoxymethyl)pentane is sourced from PubChem (CID 118372615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).