[3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol

C13H22O2 — CID 18761719

IUPAC[3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESCCCCC1C2C=CC(C2)C1(CO)CO
InChIInChI=1S/C13H22O2/c1-2-3-4-12-10-5-6-11(7-10)13(12,8-14)9-15/h5-6,10-12,14-15H,2-4,7-9H2,1H3
InChIKeyDPHXMNYWJFZLAY-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.97
Rot. Bonds5

About [3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol

[3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol (PubChem CID 18761719) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol.

Molecular Properties

Compound Name[3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
PubChem CID18761719
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESCCCCC1C2C=CC(C2)C1(CO)CO
InChIInChI=1S/C13H22O2/c1-2-3-4-12-10-5-6-11(7-10)13(12,8-14)9-15/h5-6,10-12,14-15H,2-4,7-9H2,1H3
InChIKeyDPHXMNYWJFZLAY-UHFFFAOYSA-N
XLogP1.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.97
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 [3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The IUPAC name of [3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol (CID 18761719) is [3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol.
What is the SMILES notation for [3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The canonical SMILES for [3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol is CCCCC1C2C=CC(C2)C1(CO)CO.
What is the InChIKey of [3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The InChIKey is DPHXMNYWJFZLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-12-10-5-6-11(7-10)13(12,8-14)9-15/h5-6,10-12,14-15H,2-4,7-9H2,1H3.
What are the key properties of [3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
[3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol has a molecular weight of 210.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol is sourced from PubChem (CID 18761719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).