3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol

C12H26O2 — CID 130392369

IUPAC3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol
SMILESCC(CCO)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H26O2/c1-10(7-8-13)14-12(5,6)9-11(2,3)4/h10,13H,7-9H2,1-6H3
InChIKeyONPBCWWCGQUNQN-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.99
Rot. Bonds5

About 3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol

3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol (PubChem CID 130392369) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol.

Molecular Properties

Compound Name3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol
PubChem CID130392369
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol
SMILESCC(CCO)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H26O2/c1-10(7-8-13)14-12(5,6)9-11(2,3)4/h10,13H,7-9H2,1-6H3
InChIKeyONPBCWWCGQUNQN-UHFFFAOYSA-N
XLogP2.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol?
The IUPAC name of 3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol (CID 130392369) is 3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol.
What is the SMILES notation for 3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol?
The canonical SMILES for 3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol is CC(CCO)OC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol?
The InChIKey is ONPBCWWCGQUNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-10(7-8-13)14-12(5,6)9-11(2,3)4/h10,13H,7-9H2,1-6H3.
What are the key properties of 3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol?
3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol has a molecular weight of 202.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,4-trimethylpentan-2-yloxy)butan-1-ol is sourced from PubChem (CID 130392369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).