3,4,4-trimethylhexan-1-ol

C9H20O — CID 3017713

IUPAC3,4,4-trimethylhexan-1-ol
SMILESCCC(C)(C)C(C)CCO
InChIInChI=1S/C9H20O/c1-5-9(3,4)8(2)6-7-10/h8,10H,5-7H2,1-4H3
InChIKeyOLRPKAJSAOYYCY-UHFFFAOYSA-N
MW144.26 g/mol
LogP2.44
Rot. Bonds4

About 3,4,4-trimethylhexan-1-ol

3,4,4-trimethylhexan-1-ol (PubChem CID 3017713) has the molecular formula C9H20O and a molecular weight of 144.26 g/mol. Its IUPAC name is 3,4,4-trimethylhexan-1-ol.

Molecular Properties

Compound Name3,4,4-trimethylhexan-1-ol
PubChem CID3017713
Molecular FormulaC9H20O
Molecular Weight144.26 g/mol
Exact Mass144.15
IUPAC Name3,4,4-trimethylhexan-1-ol
SMILESCCC(C)(C)C(C)CCO
InChIInChI=1S/C9H20O/c1-5-9(3,4)8(2)6-7-10/h8,10H,5-7H2,1-4H3
InChIKeyOLRPKAJSAOYYCY-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-Ethylhexanol
CID 7720
3,5,5-Trimethyl-1-hexanol
CID 18938
2-Butyl-2-ethyl-1,3-propanediol
CID 61038
2,2,4-Trimethyl-1-pentanol
CID 31258
1-Pentanol, 2-propyl-
CID 123543
2-Ethyl-4-methylpentanol
CID 7821
2,4,4-Trimethylpentan-1-ol
CID 85984
1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-
CID 98076
2-Isopropyl-5-methylhexan-1-ol
CID 96291
4-Methyl-1-heptanol
CID 109451
3-Ethyl-4-methylpentan-1-ol
CID 549664
2,2-Dimethyl-1-hexanol
CID 16912

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylhexan-1-ol?
The IUPAC name of 3,4,4-trimethylhexan-1-ol (CID 3017713) is 3,4,4-trimethylhexan-1-ol.
What is the SMILES notation for 3,4,4-trimethylhexan-1-ol?
The canonical SMILES for 3,4,4-trimethylhexan-1-ol is CCC(C)(C)C(C)CCO.
What is the InChIKey of 3,4,4-trimethylhexan-1-ol?
The InChIKey is OLRPKAJSAOYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O/c1-5-9(3,4)8(2)6-7-10/h8,10H,5-7H2,1-4H3.
What are the key properties of 3,4,4-trimethylhexan-1-ol?
3,4,4-trimethylhexan-1-ol has a molecular weight of 144.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylhexan-1-ol is sourced from PubChem (CID 3017713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).