2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol

C9H18O2 — CID 123965421

IUPAC2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol
SMILESCC1CCC1C(O)(O)C(C)C
InChIInChI=1S/C9H18O2/c1-6(2)9(10,11)8-5-4-7(8)3/h6-8,10-11H,4-5H2,1-3H3
InChIKeyUJSXHHUHBUUYDO-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.37
Rot. Bonds2

About 2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol

2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol (PubChem CID 123965421) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol
PubChem CID123965421
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol
SMILESCC1CCC1C(O)(O)C(C)C
InChIInChI=1S/C9H18O2/c1-6(2)9(10,11)8-5-4-7(8)3/h6-8,10-11H,4-5H2,1-3H3
InChIKeyUJSXHHUHBUUYDO-UHFFFAOYSA-N
XLogP1.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol?
The IUPAC name of 2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol (CID 123965421) is 2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol.
What is the SMILES notation for 2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol?
The canonical SMILES for 2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol is CC1CCC1C(O)(O)C(C)C.
What is the InChIKey of 2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol?
The InChIKey is UJSXHHUHBUUYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6(2)9(10,11)8-5-4-7(8)3/h6-8,10-11H,4-5H2,1-3H3.
What are the key properties of 2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol?
2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol has a molecular weight of 158.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclobutyl)propane-1,1-diol is sourced from PubChem (CID 123965421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).