1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol

C12H20O — CID 115817191

IUPAC1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol
SMILESCC(C)=CC(O)C1C2CCCCC21
InChIInChI=1S/C12H20O/c1-8(2)7-11(13)12-9-5-3-4-6-10(9)12/h7,9-13H,3-6H2,1-2H3
InChIKeyGSXYVJUJNQSCKT-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.75
Rot. Bonds2

About 1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol

1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol (PubChem CID 115817191) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol
PubChem CID115817191
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol
SMILESCC(C)=CC(O)C1C2CCCCC21
InChIInChI=1S/C12H20O/c1-8(2)7-11(13)12-9-5-3-4-6-10(9)12/h7,9-13H,3-6H2,1-2H3
InChIKeyGSXYVJUJNQSCKT-UHFFFAOYSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.75
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 1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol (CID 115817191) is 1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol is CC(C)=CC(O)C1C2CCCCC21.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol?
The InChIKey is GSXYVJUJNQSCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-8(2)7-11(13)12-9-5-3-4-6-10(9)12/h7,9-13H,3-6H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol?
1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol has a molecular weight of 180.29 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.1.0]heptanyl)-3-methylbut-2-en-1-ol is sourced from PubChem (CID 115817191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).