3,4-ditert-butylhexane-1,6-diol

C14H30O2 — CID 174460247

IUPAC3,4-ditert-butylhexane-1,6-diol
SMILESCC(C)(C)C(CCO)C(CCO)C(C)(C)C
InChIInChI=1S/C14H30O2/c1-13(2,3)11(7-9-15)12(8-10-16)14(4,5)6/h11-12,15-16H,7-10H2,1-6H3
InChIKeyQZDWDYKZXCTMHV-UHFFFAOYSA-N
MW230.39 g/mol
LogP3.08
Rot. Bonds5

About 3,4-ditert-butylhexane-1,6-diol

3,4-ditert-butylhexane-1,6-diol (PubChem CID 174460247) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is 3,4-ditert-butylhexane-1,6-diol.

Molecular Properties

Compound Name3,4-ditert-butylhexane-1,6-diol
PubChem CID174460247
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Name3,4-ditert-butylhexane-1,6-diol
SMILESCC(C)(C)C(CCO)C(CCO)C(C)(C)C
InChIInChI=1S/C14H30O2/c1-13(2,3)11(7-9-15)12(8-10-16)14(4,5)6/h11-12,15-16H,7-10H2,1-6H3
InChIKeyQZDWDYKZXCTMHV-UHFFFAOYSA-N
XLogP3.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butylhexane-1,6-diol?
The IUPAC name of 3,4-ditert-butylhexane-1,6-diol (CID 174460247) is 3,4-ditert-butylhexane-1,6-diol.
What is the SMILES notation for 3,4-ditert-butylhexane-1,6-diol?
The canonical SMILES for 3,4-ditert-butylhexane-1,6-diol is CC(C)(C)C(CCO)C(CCO)C(C)(C)C.
What is the InChIKey of 3,4-ditert-butylhexane-1,6-diol?
The InChIKey is QZDWDYKZXCTMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2/c1-13(2,3)11(7-9-15)12(8-10-16)14(4,5)6/h11-12,15-16H,7-10H2,1-6H3.
What are the key properties of 3,4-ditert-butylhexane-1,6-diol?
3,4-ditert-butylhexane-1,6-diol has a molecular weight of 230.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butylhexane-1,6-diol is sourced from PubChem (CID 174460247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).