3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol

C12H26O2 — CID 141130192

IUPAC3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol
SMILESCCCOCC(CO)(C(C)C)C(C)C
InChIInChI=1S/C12H26O2/c1-6-7-14-9-12(8-13,10(2)3)11(4)5/h10-11,13H,6-9H2,1-5H3
InChIKeyZQIFNRMXJCGNGG-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.70
Rot. Bonds7

About 3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol

3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol (PubChem CID 141130192) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol
PubChem CID141130192
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol
SMILESCCCOCC(CO)(C(C)C)C(C)C
InChIInChI=1S/C12H26O2/c1-6-7-14-9-12(8-13,10(2)3)11(4)5/h10-11,13H,6-9H2,1-5H3
InChIKeyZQIFNRMXJCGNGG-UHFFFAOYSA-N
XLogP2.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol?
The IUPAC name of 3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol (CID 141130192) is 3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol.
What is the SMILES notation for 3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol?
The canonical SMILES for 3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol is CCCOCC(CO)(C(C)C)C(C)C.
What is the InChIKey of 3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol?
The InChIKey is ZQIFNRMXJCGNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-6-7-14-9-12(8-13,10(2)3)11(4)5/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol?
3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol has a molecular weight of 202.34 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yl-2-(propoxymethyl)butan-1-ol is sourced from PubChem (CID 141130192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).