1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one

C15H26O2 — CID 25136841

IUPAC1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
SMILESCCCCC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C15H26O2/c1-5-6-7-12(16)15(17)10-11-8-9-14(15,4)13(11,2)3/h11,17H,5-10H2,1-4H3/t11-,14-,15+/m1/s1
InChIKeyUQHMDNRFFCBTGG-DFBGVHRSSA-N
MW238.37 g/mol
LogP3.32
Rot. Bonds4

About 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one

1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one (PubChem CID 25136841) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
PubChem CID25136841
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one
SMILESCCCCC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C15H26O2/c1-5-6-7-12(16)15(17)10-11-8-9-14(15,4)13(11,2)3/h11,17H,5-10H2,1-4H3/t11-,14-,15+/m1/s1
InChIKeyUQHMDNRFFCBTGG-DFBGVHRSSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
The IUPAC name of 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one (CID 25136841) is 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one.
What is the SMILES notation for 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
The canonical SMILES for 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one is CCCCC(=O)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
The InChIKey is UQHMDNRFFCBTGG-DFBGVHRSSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-6-7-12(16)15(17)10-11-8-9-14(15,4)13(11,2)3/h11,17H,5-10H2,1-4H3/t11-,14-,15+/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one?
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one has a molecular weight of 238.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pentan-1-one is sourced from PubChem (CID 25136841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).