trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol

C10H20O2 — CID 11969728

IUPACtrans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol
SMILESCC(C)(C)[C@@]1(O)CCCC[C@@H]1O
InChIInChI=1S/C10H20O2/c1-9(2,3)10(12)7-5-4-6-8(10)11/h8,11-12H,4-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyXEDWZVNPHNRMQZ-WCBMZHEXSA-N
MW172.27 g/mol
LogP1.70
Rot. Bonds

About trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol

trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol (PubChem CID 11969728) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol.

Molecular Properties

Compound Nametrans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol
PubChem CID11969728
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nametrans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol
SMILESCC(C)(C)[C@@]1(O)CCCC[C@@H]1O
InChIInChI=1S/C10H20O2/c1-9(2,3)10(12)7-5-4-6-8(10)11/h8,11-12H,4-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyXEDWZVNPHNRMQZ-WCBMZHEXSA-N
XLogP1.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol?
The IUPAC name of trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol (CID 11969728) is trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol.
What is the SMILES notation for trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol?
The canonical SMILES for trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol is CC(C)(C)[C@@]1(O)CCCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol?
The InChIKey is XEDWZVNPHNRMQZ-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H20O2/c1-9(2,3)10(12)7-5-4-6-8(10)11/h8,11-12H,4-7H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol?
trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol has a molecular weight of 172.27 g/mol, XLogP of 1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-tert-butylcyclohexane-1,2-diol is sourced from PubChem (CID 11969728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).