3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol

C20H42O — CID 14195692

IUPAC3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol
SMILESCCCC(CCC)(CCC)CC(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H42O/c1-10-13-19(14-11-2,15-12-3)16-20(21,17(4,5)6)18(7,8)9/h21H,10-16H2,1-9H3
InChIKeyGGXHOYPGUIZPLZ-UHFFFAOYSA-N
MW298.56 g/mol
LogP6.59
Rot. Bonds8

About 3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol

3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol (PubChem CID 14195692) has the molecular formula C20H42O and a molecular weight of 298.56 g/mol. Its IUPAC name is 3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol.

Molecular Properties

Compound Name3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol
PubChem CID14195692
Molecular FormulaC20H42O
Molecular Weight298.56 g/mol
Exact Mass298.32
IUPAC Name3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol
SMILESCCCC(CCC)(CCC)CC(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H42O/c1-10-13-19(14-11-2,15-12-3)16-20(21,17(4,5)6)18(7,8)9/h21H,10-16H2,1-9H3
InChIKeyGGXHOYPGUIZPLZ-UHFFFAOYSA-N
XLogP6.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol?
The IUPAC name of 3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol (CID 14195692) is 3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol.
What is the SMILES notation for 3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol?
The canonical SMILES for 3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol is CCCC(CCC)(CCC)CC(O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol?
The InChIKey is GGXHOYPGUIZPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O/c1-10-13-19(14-11-2,15-12-3)16-20(21,17(4,5)6)18(7,8)9/h21H,10-16H2,1-9H3.
What are the key properties of 3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol?
3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol has a molecular weight of 298.56 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,2-dimethyl-5,5-dipropyloctan-3-ol is sourced from PubChem (CID 14195692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).