1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one

C11H16O2 — CID 59260554

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one
SMILESO=C(CCCO)C1CC2C=CC1C2
InChIInChI=1S/C11H16O2/c12-5-1-2-11(13)10-7-8-3-4-9(10)6-8/h3-4,8-10,12H,1-2,5-7H2
InChIKeyYAUHBTXHGWZJRW-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.54
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one

1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one (PubChem CID 59260554) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one
PubChem CID59260554
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one
SMILESO=C(CCCO)C1CC2C=CC1C2
InChIInChI=1S/C11H16O2/c12-5-1-2-11(13)10-7-8-3-4-9(10)6-8/h3-4,8-10,12H,1-2,5-7H2
InChIKeyYAUHBTXHGWZJRW-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
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-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one (CID 59260554) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one is O=C(CCCO)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one?
The InChIKey is YAUHBTXHGWZJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c12-5-1-2-11(13)10-7-8-3-4-9(10)6-8/h3-4,8-10,12H,1-2,5-7H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one?
1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one is sourced from PubChem (CID 59260554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).