4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol

C15H26O — CID 53426218

IUPAC4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol
SMILESCCC(=CCC1C2CCC(C2)C1(C)C)CO
InChIInChI=1S/C15H26O/c1-4-11(10-16)5-8-14-12-6-7-13(9-12)15(14,2)3/h5,12-14,16H,4,6-10H2,1-3H3
InChIKeyIEHRSGLWAAYRDG-UHFFFAOYSA-N
MW222.37 g/mol
LogP3.78
Rot. Bonds4

About 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol

4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol (PubChem CID 53426218) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol.

Molecular Properties

Compound Name4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol
PubChem CID53426218
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol
SMILESCCC(=CCC1C2CCC(C2)C1(C)C)CO
InChIInChI=1S/C15H26O/c1-4-11(10-16)5-8-14-12-6-7-13(9-12)15(14,2)3/h5,12-14,16H,4,6-10H2,1-3H3
InChIKeyIEHRSGLWAAYRDG-UHFFFAOYSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol?
The IUPAC name of 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol (CID 53426218) is 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol.
What is the SMILES notation for 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol?
The canonical SMILES for 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol is CCC(=CCC1C2CCC(C2)C1(C)C)CO.
What is the InChIKey of 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol?
The InChIKey is IEHRSGLWAAYRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-4-11(10-16)5-8-14-12-6-7-13(9-12)15(14,2)3/h5,12-14,16H,4,6-10H2,1-3H3.
What are the key properties of 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol?
4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol has a molecular weight of 222.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-ethylbut-2-en-1-ol is sourced from PubChem (CID 53426218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).