3-tert-butylcyclobutane-1,2-diol

C8H16O2 — CID 12791413

IUPAC3-tert-butylcyclobutane-1,2-diol
SMILESCC(C)(C)C1CC(O)C1O
InChIInChI=1S/C8H16O2/c1-8(2,3)5-4-6(9)7(5)10/h5-7,9-10H,4H2,1-3H3
InChIKeyNBKYHXDYYXTFJU-UHFFFAOYSA-N
MW144.21 g/mol
LogP0.77
Rot. Bonds

About 3-tert-butylcyclobutane-1,2-diol

3-tert-butylcyclobutane-1,2-diol (PubChem CID 12791413) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3-tert-butylcyclobutane-1,2-diol.

Molecular Properties

Compound Name3-tert-butylcyclobutane-1,2-diol
PubChem CID12791413
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3-tert-butylcyclobutane-1,2-diol
SMILESCC(C)(C)C1CC(O)C1O
InChIInChI=1S/C8H16O2/c1-8(2,3)5-4-6(9)7(5)10/h5-7,9-10H,4H2,1-3H3
InChIKeyNBKYHXDYYXTFJU-UHFFFAOYSA-N
XLogP0.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Tert-butylcyclobutan-1-ol
CID 126763942
trans-3-t-Butylcyclobutanol
CID 519778
3,4-Dimethylhexane-1,2-diol
CID 15101930
3,3,5-Trimethylhexane-1,4-diol
CID 11701092
1-Tert-butyl-3-(methoxymethyl)cyclobutan-1-ol
CID 172542606
(1-Methoxy-2,2,3,3-tetramethylcyclobutyl)methanol
CID 174953558
[1-(Hydroxymethyl)-3,3-di(propan-2-yl)cyclobutyl]methanol
CID 175711075
4-Ethyl-5-methylhexane-1,2,4-triol
CID 91264203
cis-(1R,4R)-4-[(2R)-1-hydroxypropan-2-yl]-2,2-dimethylcyclobutan-1-ol
CID 139195285
(1S)-1-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]ethane-1,2-diol
CID 11106109
(2R,4S)-5,5-dimethylhexane-1,2,4-triol
CID 102001299
(2R,4R)-5,5-dimethylhexane-1,2,4-triol
CID 102001300

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylcyclobutane-1,2-diol?
The IUPAC name of 3-tert-butylcyclobutane-1,2-diol (CID 12791413) is 3-tert-butylcyclobutane-1,2-diol.
What is the SMILES notation for 3-tert-butylcyclobutane-1,2-diol?
The canonical SMILES for 3-tert-butylcyclobutane-1,2-diol is CC(C)(C)C1CC(O)C1O.
What is the InChIKey of 3-tert-butylcyclobutane-1,2-diol?
The InChIKey is NBKYHXDYYXTFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-8(2,3)5-4-6(9)7(5)10/h5-7,9-10H,4H2,1-3H3.
What are the key properties of 3-tert-butylcyclobutane-1,2-diol?
3-tert-butylcyclobutane-1,2-diol has a molecular weight of 144.21 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylcyclobutane-1,2-diol is sourced from PubChem (CID 12791413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).