4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol

C14H26O — CID 45097192

IUPAC4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol
SMILESCC(O)CCC1CC2CC(C1C)C2(C)C
InChIInChI=1S/C14H26O/c1-9(15)5-6-11-7-12-8-13(10(11)2)14(12,3)4/h9-13,15H,5-8H2,1-4H3
InChIKeyVBMCEUJFIKVESC-UHFFFAOYSA-N
MW210.36 g/mol
LogP3.47
Rot. Bonds3

About 4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol

4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol (PubChem CID 45097192) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol.

Molecular Properties

Compound Name4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol
PubChem CID45097192
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol
SMILESCC(O)CCC1CC2CC(C1C)C2(C)C
InChIInChI=1S/C14H26O/c1-9(15)5-6-11-7-12-8-13(10(11)2)14(12,3)4/h9-13,15H,5-8H2,1-4H3
InChIKeyVBMCEUJFIKVESC-UHFFFAOYSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol?
The IUPAC name of 4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol (CID 45097192) is 4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol.
What is the SMILES notation for 4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol?
The canonical SMILES for 4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol is CC(O)CCC1CC2CC(C1C)C2(C)C.
What is the InChIKey of 4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol?
The InChIKey is VBMCEUJFIKVESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-9(15)5-6-11-7-12-8-13(10(11)2)14(12,3)4/h9-13,15H,5-8H2,1-4H3.
What are the key properties of 4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol?
4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol has a molecular weight of 210.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol is sourced from PubChem (CID 45097192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).