4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol

C21H44O2 — CID 19375238

IUPAC4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol
SMILESCCCCCCC(CCCC)(C(O)C(C)(C)C)C(O)C(C)(C)C
InChIInChI=1S/C21H44O2/c1-9-11-13-14-16-21(15-12-10-2,17(22)19(3,4)5)18(23)20(6,7)8/h17-18,22-23H,9-16H2,1-8H3
InChIKeyLPFUFQDWZJMNHO-UHFFFAOYSA-N
MW328.58 g/mol
LogP5.95
Rot. Bonds10

About 4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol

4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 19375238) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is 4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Name4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID19375238
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Name4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol
SMILESCCCCCCC(CCCC)(C(O)C(C)(C)C)C(O)C(C)(C)C
InChIInChI=1S/C21H44O2/c1-9-11-13-14-16-21(15-12-10-2,17(22)19(3,4)5)18(23)20(6,7)8/h17-18,22-23H,9-16H2,1-8H3
InChIKeyLPFUFQDWZJMNHO-UHFFFAOYSA-N
XLogP5.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 21414890
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3,3-dimethyldecan-2-ol
CID 87975868
3,3-dimethylnonan-2-ol
CID 19931299
5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol
CID 14195680
5-butyl-5-methylpentadecane
CID 174700907
5,5,6,6-tetramethyltridecane
CID 173349107
4-hexyl-4-methylundecane-1,2-diol
CID 139372551
2-chloro-2-methyldecane-1,1-diol
CID 88640854
9-bromo-9-methylhenicosane
CID 155906452
2-methyldodecan-2-ol
CID 547702

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of 4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol (CID 19375238) is 4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for 4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for 4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol is CCCCCCC(CCCC)(C(O)C(C)(C)C)C(O)C(C)(C)C.
What is the InChIKey of 4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is LPFUFQDWZJMNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2/c1-9-11-13-14-16-21(15-12-10-2,17(22)19(3,4)5)18(23)20(6,7)8/h17-18,22-23H,9-16H2,1-8H3.
What are the key properties of 4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol?
4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 328.58 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 19375238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).