4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol

C11H15IO — CID 10493683

IUPAC4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol
SMILESOCCCCC1=C(I)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H15IO/c12-11-9-5-4-8(7-9)10(11)3-1-2-6-13/h4-5,8-9,13H,1-3,6-7H2/t8-,9+/m1/s1
InChIKeyNXRPKVKQYOLPOZ-BDAKNGLRSA-N
MW290.14 g/mol
LogP3.04
Rot. Bonds4

About 4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol

4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol (PubChem CID 10493683) has the molecular formula C11H15IO and a molecular weight of 290.14 g/mol. Its IUPAC name is 4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol.

Molecular Properties

Compound Name4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol
PubChem CID10493683
Molecular FormulaC11H15IO
Molecular Weight290.14 g/mol
Exact Mass290.02
IUPAC Name4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol
SMILESOCCCCC1=C(I)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H15IO/c12-11-9-5-4-8(7-9)10(11)3-1-2-6-13/h4-5,8-9,13H,1-3,6-7H2/t8-,9+/m1/s1
InChIKeyNXRPKVKQYOLPOZ-BDAKNGLRSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol?
The IUPAC name of 4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol (CID 10493683) is 4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol.
What is the SMILES notation for 4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol?
The canonical SMILES for 4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol is OCCCCC1=C(I)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol?
The InChIKey is NXRPKVKQYOLPOZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H15IO/c12-11-9-5-4-8(7-9)10(11)3-1-2-6-13/h4-5,8-9,13H,1-3,6-7H2/t8-,9+/m1/s1.
What are the key properties of 4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol?
4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol has a molecular weight of 290.14 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4R)-3-iodo-2-bicyclo[2.2.1]hepta-2,5-dienyl]butan-1-ol is sourced from PubChem (CID 10493683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).