(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal

C11H18O2 — CID 124526830

IUPAC(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal
SMILESC[C@](O)(C=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H18O2/c1-11(13,7-12)6-10-5-8-2-3-9(10)4-8/h7-10,13H,2-6H2,1H3/t8-,9-,10+,11+/m0/s1
InChIKeyFQECHEVMGHXIRY-UKKRHICBSA-N
MW182.26 g/mol
LogP1.76
Rot. Bonds3

About (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal

(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal (PubChem CID 124526830) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal.

Molecular Properties

Compound Name(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal
PubChem CID124526830
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal
SMILESC[C@](O)(C=O)C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H18O2/c1-11(13,7-12)6-10-5-8-2-3-9(10)4-8/h7-10,13H,2-6H2,1H3/t8-,9-,10+,11+/m0/s1
InChIKeyFQECHEVMGHXIRY-UKKRHICBSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-2,3-dimethylbutan-2-ol
CID 79558507
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutan-1-ol
CID 79550101
ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbut-3-enoate
CID 102639370
3-[(1S)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropan-1-amine
CID 89222977
1-(2-bicyclo[2.2.1]heptanyl)-4-methoxy-2-methylbutan-2-ol
CID 79558049
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-ethylbutan-1-ol
CID 79549926
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103895397
2-(2-bicyclo[2.2.1]heptanylmethyl)-3,3-dimethylbutanoic acid
CID 83139469
2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol
CID 88533788
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-(2-bicyclo[2.2.1]heptanylmethyl)-N-ethyl-2-methylbutan-1-amine
CID 79563423

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal?
The IUPAC name of (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal (CID 124526830) is (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal.
What is the SMILES notation for (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal?
The canonical SMILES for (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal is C[C@](O)(C=O)C[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal?
The InChIKey is FQECHEVMGHXIRY-UKKRHICBSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(13,7-12)6-10-5-8-2-3-9(10)4-8/h7-10,13H,2-6H2,1H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal?
(2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal has a molecular weight of 182.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-hydroxy-2-methylpropanal is sourced from PubChem (CID 124526830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).