(1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol

C10H16O2 — CID 139242826

IUPAC(1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol
SMILESCC(C)(C)C1=CC=C[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,8-9,11-12H,1-3H3/t8-,9-/m1/s1
InChIKeyXVXSOKQNJDHLEB-RKDXNWHRSA-N
MW168.24 g/mol
LogP1.25
Rot. Bonds

About (1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol

(1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol (PubChem CID 139242826) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol
PubChem CID139242826
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol
SMILESCC(C)(C)C1=CC=C[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,8-9,11-12H,1-3H3/t8-,9-/m1/s1
InChIKeyXVXSOKQNJDHLEB-RKDXNWHRSA-N
XLogP1.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol (CID 139242826) is (1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol is CC(C)(C)C1=CC=C[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is XVXSOKQNJDHLEB-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,8-9,11-12H,1-3H3/t8-,9-/m1/s1.
What are the key properties of (1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol?
(1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 168.24 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-3-tert-butylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 139242826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).