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

C12H20O — CID 139996139

IUPAC(2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol
SMILESCCCCC1(CO)CC2C=CC1C2
InChIInChI=1S/C12H20O/c1-2-3-6-12(9-13)8-10-4-5-11(12)7-10/h4-5,10-11,13H,2-3,6-9H2,1H3
InChIKeyCMHXVHPCNPTMHN-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.75
Rot. Bonds4

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

(2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol (PubChem CID 139996139) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol.

Molecular Properties

Compound Name(2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol
PubChem CID139996139
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol
SMILESCCCCC1(CO)CC2C=CC1C2
InChIInChI=1S/C12H20O/c1-2-3-6-12(9-13)8-10-4-5-11(12)7-10/h4-5,10-11,13H,2-3,6-9H2,1H3
InChIKeyCMHXVHPCNPTMHN-UHFFFAOYSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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 (2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol?
The IUPAC name of (2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol (CID 139996139) is (2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol.
What is the SMILES notation for (2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol?
The canonical SMILES for (2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol is CCCCC1(CO)CC2C=CC1C2.
What is the InChIKey of (2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol?
The InChIKey is CMHXVHPCNPTMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-6-12(9-13)8-10-4-5-11(12)7-10/h4-5,10-11,13H,2-3,6-9H2,1H3.
What are the key properties of (2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol?
(2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol has a molecular weight of 180.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol is sourced from PubChem (CID 139996139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).