1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

C11H18O — CID 98051573

IUPAC1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)[C@H]1[C@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C11H18O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h8-10H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyNGTMQRCBACIUES-GUBZILKMSA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds1

About 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 98051573) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID98051573
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)[C@H]1[C@H]2CC[C@@H](C2)C1(C)C
InChIInChI=1S/C11H18O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h8-10H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyNGTMQRCBACIUES-GUBZILKMSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (CID 98051573) is 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is CC(=O)[C@H]1[C@H]2CC[C@@H](C2)C1(C)C.
What is the InChIKey of 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is NGTMQRCBACIUES-GUBZILKMSA-N. The full InChI is InChI=1S/C11H18O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h8-10H,4-6H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 166.26 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 98051573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).