2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol

C15H24O — CID 25108316

IUPAC2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol
SMILESCC1=C[C@@H]2C(C(C)(C)O)=C[C@H]1C[C@@H]2C(C)C
InChIInChI=1S/C15H24O/c1-9(2)12-7-11-8-14(15(4,5)16)13(12)6-10(11)3/h6,8-9,11-13,16H,7H2,1-5H3/t11-,12-,13+/m1/s1
InChIKeyNDYITPSGAZLHSH-UPJWGTAASA-N
MW220.36 g/mol
LogP3.55
Rot. Bonds2

About 2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol

2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol (PubChem CID 25108316) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol
PubChem CID25108316
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol
SMILESCC1=C[C@@H]2C(C(C)(C)O)=C[C@H]1C[C@@H]2C(C)C
InChIInChI=1S/C15H24O/c1-9(2)12-7-11-8-14(15(4,5)16)13(12)6-10(11)3/h6,8-9,11-13,16H,7H2,1-5H3/t11-,12-,13+/m1/s1
InChIKeyNDYITPSGAZLHSH-UPJWGTAASA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.55
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-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol?
The IUPAC name of 2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol (CID 25108316) is 2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol.
What is the SMILES notation for 2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol?
The canonical SMILES for 2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol is CC1=C[C@@H]2C(C(C)(C)O)=C[C@H]1C[C@@H]2C(C)C.
What is the InChIKey of 2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol?
The InChIKey is NDYITPSGAZLHSH-UPJWGTAASA-N. The full InChI is InChI=1S/C15H24O/c1-9(2)12-7-11-8-14(15(4,5)16)13(12)6-10(11)3/h6,8-9,11-13,16H,7H2,1-5H3/t11-,12-,13+/m1/s1.
What are the key properties of 2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol?
2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol has a molecular weight of 220.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R,7R)-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octa-2,5-dienyl]propan-2-ol is sourced from PubChem (CID 25108316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).