2-tert-butylcyclohexa-3,5-diene-1,2,4-triol

C10H16O3 — CID 175586325

IUPAC2-tert-butylcyclohexa-3,5-diene-1,2,4-triol
SMILESCC(C)(C)C1(O)C=C(O)C=CC1O
InChIInChI=1S/C10H16O3/c1-9(2,3)10(13)6-7(11)4-5-8(10)12/h4-6,8,11-13H,1-3H3
InChIKeyLJEOYPGNSITYSA-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.14
Rot. Bonds

About 2-tert-butylcyclohexa-3,5-diene-1,2,4-triol

2-tert-butylcyclohexa-3,5-diene-1,2,4-triol (PubChem CID 175586325) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-tert-butylcyclohexa-3,5-diene-1,2,4-triol.

Molecular Properties

Compound Name2-tert-butylcyclohexa-3,5-diene-1,2,4-triol
PubChem CID175586325
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name2-tert-butylcyclohexa-3,5-diene-1,2,4-triol
SMILESCC(C)(C)C1(O)C=C(O)C=CC1O
InChIInChI=1S/C10H16O3/c1-9(2,3)10(13)6-7(11)4-5-8(10)12/h4-6,8,11-13H,1-3H3
InChIKeyLJEOYPGNSITYSA-UHFFFAOYSA-N
XLogP1.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclohexa-3,5-diene-1,2,4-triol?
The IUPAC name of 2-tert-butylcyclohexa-3,5-diene-1,2,4-triol (CID 175586325) is 2-tert-butylcyclohexa-3,5-diene-1,2,4-triol.
What is the SMILES notation for 2-tert-butylcyclohexa-3,5-diene-1,2,4-triol?
The canonical SMILES for 2-tert-butylcyclohexa-3,5-diene-1,2,4-triol is CC(C)(C)C1(O)C=C(O)C=CC1O.
What is the InChIKey of 2-tert-butylcyclohexa-3,5-diene-1,2,4-triol?
The InChIKey is LJEOYPGNSITYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(2,3)10(13)6-7(11)4-5-8(10)12/h4-6,8,11-13H,1-3H3.
What are the key properties of 2-tert-butylcyclohexa-3,5-diene-1,2,4-triol?
2-tert-butylcyclohexa-3,5-diene-1,2,4-triol has a molecular weight of 184.24 g/mol, XLogP of 1.14, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclohexa-3,5-diene-1,2,4-triol is sourced from PubChem (CID 175586325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).