1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol

C12H20O2 — CID 21414186

IUPAC1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol
SMILESCCCC(O)C1C2C=CC(C2)C1CO
InChIInChI=1S/C12H20O2/c1-2-3-11(14)12-9-5-4-8(6-9)10(12)7-13/h4-5,8-14H,2-3,6-7H2,1H3
InChIKeyCCXCEQBOQLAJMM-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.58
Rot. Bonds4

About 1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol

1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol (PubChem CID 21414186) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol
PubChem CID21414186
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol
SMILESCCCC(O)C1C2C=CC(C2)C1CO
InChIInChI=1S/C12H20O2/c1-2-3-11(14)12-9-5-4-8(6-9)10(12)7-13/h4-5,8-14H,2-3,6-7H2,1H3
InChIKeyCCXCEQBOQLAJMM-UHFFFAOYSA-N
XLogP1.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol?
The IUPAC name of 1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol (CID 21414186) is 1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol.
What is the SMILES notation for 1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol?
The canonical SMILES for 1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol is CCCC(O)C1C2C=CC(C2)C1CO.
What is the InChIKey of 1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol?
The InChIKey is CCXCEQBOQLAJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-11(14)12-9-5-4-8(6-9)10(12)7-13/h4-5,8-14H,2-3,6-7H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol?
1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol has a molecular weight of 196.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]butan-1-ol is sourced from PubChem (CID 21414186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).