3,4,4-trimethylpentan-1-ol

C8H18O — CID 53425110

IUPAC3,4,4-trimethylpentan-1-ol
SMILESCC(CCO)C(C)(C)C
InChIInChI=1S/C8H18O/c1-7(5-6-9)8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyFQNYRSRCONKFCN-UHFFFAOYSA-N
MW130.23 g/mol
LogP2.05
Rot. Bonds2

About 3,4,4-trimethylpentan-1-ol

3,4,4-trimethylpentan-1-ol (PubChem CID 53425110) has the molecular formula C8H18O and a molecular weight of 130.23 g/mol. Its IUPAC name is 3,4,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name3,4,4-trimethylpentan-1-ol
PubChem CID53425110
Molecular FormulaC8H18O
Molecular Weight130.23 g/mol
Exact Mass130.14
IUPAC Name3,4,4-trimethylpentan-1-ol
SMILESCC(CCO)C(C)(C)C
InChIInChI=1S/C8H18O/c1-7(5-6-9)8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyFQNYRSRCONKFCN-UHFFFAOYSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylpentan-1-ol?
The IUPAC name of 3,4,4-trimethylpentan-1-ol (CID 53425110) is 3,4,4-trimethylpentan-1-ol.
What is the SMILES notation for 3,4,4-trimethylpentan-1-ol?
The canonical SMILES for 3,4,4-trimethylpentan-1-ol is CC(CCO)C(C)(C)C.
What is the InChIKey of 3,4,4-trimethylpentan-1-ol?
The InChIKey is FQNYRSRCONKFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O/c1-7(5-6-9)8(2,3)4/h7,9H,5-6H2,1-4H3.
What are the key properties of 3,4,4-trimethylpentan-1-ol?
3,4,4-trimethylpentan-1-ol has a molecular weight of 130.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylpentan-1-ol is sourced from PubChem (CID 53425110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).