(E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol

C12H18O — CID 12567594

IUPAC(E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/C1CC2C=CC1C2
InChIInChI=1S/C12H18O/c1-12(2,13)6-5-11-8-9-3-4-10(11)7-9/h3-6,9-11,13H,7-8H2,1-2H3/b6-5+
InChIKeyCGKGUGYBFIZDKL-AATRIKPKSA-N
MW178.27 g/mol
LogP2.53
Rot. Bonds2

About (E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol

(E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol (PubChem CID 12567594) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol
PubChem CID12567594
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/C1CC2C=CC1C2
InChIInChI=1S/C12H18O/c1-12(2,13)6-5-11-8-9-3-4-10(11)7-9/h3-6,9-11,13H,7-8H2,1-2H3/b6-5+
InChIKeyCGKGUGYBFIZDKL-AATRIKPKSA-N
XLogP2.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.53
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 (E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol (CID 12567594) is (E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol is CC(C)(O)/C=C/C1CC2C=CC1C2.
What is the InChIKey of (E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol?
The InChIKey is CGKGUGYBFIZDKL-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O/c1-12(2,13)6-5-11-8-9-3-4-10(11)7-9/h3-6,9-11,13H,7-8H2,1-2H3/b6-5+.
What are the key properties of (E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol?
(E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol has a molecular weight of 178.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-3-en-2-ol is sourced from PubChem (CID 12567594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).