3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane

C12H22O3 — CID 89197410

IUPAC3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane
SMILESC#CCOCCOCCOCCC(C)C
InChIInChI=1S/C12H22O3/c1-4-6-13-8-10-15-11-9-14-7-5-12(2)3/h1,12H,5-11H2,2-3H3
InChIKeyQRPGDHANSUZQPX-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.72
Rot. Bonds10

About 3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane

3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane (PubChem CID 89197410) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane.

Molecular Properties

Compound Name3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane
PubChem CID89197410
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane
SMILESC#CCOCCOCCOCCC(C)C
InChIInChI=1S/C12H22O3/c1-4-6-13-8-10-15-11-9-14-7-5-12(2)3/h1,12H,5-11H2,2-3H3
InChIKeyQRPGDHANSUZQPX-UHFFFAOYSA-N
XLogP1.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane?
The IUPAC name of 3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane (CID 89197410) is 3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane.
What is the SMILES notation for 3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane?
The canonical SMILES for 3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane is C#CCOCCOCCOCCC(C)C.
What is the InChIKey of 3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane?
The InChIKey is QRPGDHANSUZQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-6-13-8-10-15-11-9-14-7-5-12(2)3/h1,12H,5-11H2,2-3H3.
What are the key properties of 3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane?
3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane has a molecular weight of 214.30 g/mol, XLogP of 1.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2-prop-2-ynoxyethoxy)ethoxy]butane is sourced from PubChem (CID 89197410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).