(1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde

C10H16O — CID 45083752

IUPAC(1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC1(C)[C@H]2CC[C@@H]1[C@@H](C=O)C2
InChIInChI=1S/C10H16O/c1-10(2)8-3-4-9(10)7(5-8)6-11/h6-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyTUKANODGLOKJPS-HRDYMLBCSA-N
MW152.24 g/mol
LogP2.26
Rot. Bonds1

About (1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde

(1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 45083752) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID45083752
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde
SMILESCC1(C)[C@H]2CC[C@@H]1[C@@H](C=O)C2
InChIInChI=1S/C10H16O/c1-10(2)8-3-4-9(10)7(5-8)6-11/h6-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyTUKANODGLOKJPS-HRDYMLBCSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 124541868
acetic acid;7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 71385260
azane;(5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 143055597
(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 6429433
3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal
CID 142458496
(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
CID 157194003
ethane;(1R,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979197
(1R,2R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 11263535
ethane;(2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979252
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
zinc bis(2-methanidyl-6,6-dimethylbicyclo[3.1.1]heptane)
CID 19695024
zinc bis((1S,5S)-2-methanidyl-6,6-dimethylbicyclo[3.1.1]heptane)
CID 24943249

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of (1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde (CID 45083752) is (1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for (1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for (1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde is CC1(C)[C@H]2CC[C@@H]1[C@@H](C=O)C2.
What is the InChIKey of (1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is TUKANODGLOKJPS-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H16O/c1-10(2)8-3-4-9(10)7(5-8)6-11/h6-9H,3-5H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde?
(1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 152.24 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 45083752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).