(1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane

C9H14 — CID 163487184

IUPAC(1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane
SMILESC[C@@H]1C2C[C@H]2[C@H]2C[C@@]12C
InChIInChI=1S/C9H14/c1-5-6-3-7(6)8-4-9(5,8)2/h5-8H,3-4H2,1-2H3/t5-,6?,7-,8-,9+/m1/s1
InChIKeyCJNYZIMVCHTKSL-DUULYHEGSA-N
MW122.21 g/mol
LogP2.30
Rot. Bonds

About (1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane

(1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane (PubChem CID 163487184) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is (1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane.

Molecular Properties

Compound Name(1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane
PubChem CID163487184
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name(1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane
SMILESC[C@@H]1C2C[C@H]2[C@H]2C[C@@]12C
InChIInChI=1S/C9H14/c1-5-6-3-7(6)8-4-9(5,8)2/h5-8H,3-4H2,1-2H3/t5-,6?,7-,8-,9+/m1/s1
InChIKeyCJNYZIMVCHTKSL-DUULYHEGSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,5,10-tetramethyl-3-propan-2-yl-4-propyltricyclo[5.2.1.03,8]decane
CID 123140355
2,2,3,5-tetramethylbicyclo[2.1.1]hexane
CID 123374497
1,3-dimethyltricyclo[3.1.0.02,4]hexane
CID 123800109
1,2-dimethyl-4-propylbicyclo[1.1.1]pentane
CID 91437599
1-methyl-9-propylpentacyclo[6.3.2.02,7.04,10.05,12]tridecane
CID 123564326
1,1,3-trimethylcyclobutane
CID 12656861
4,9,9-trimethyltricyclo[5.3.1.02,6]undecane
CID 142004416
5,6,7-trimethyltricyclo[4.1.1.02,4]octane-2-carboxylic acid
CID 163848454
1,4-dimethyl-2-[(2-methylcyclopropyl)methyl]bicyclo[3.1.0]hexane
CID 67506215
1-[(1R)-4,5-dimethyl-2-bicyclo[3.1.0]hexanyl]ethanamine
CID 166649489
4,4,5,5,9,10-hexamethyltetracyclo[6.2.1.13,6.02,7]dodecane;methane
CID 160997300
1,3-dimethyl-2-methylsulfanylbicyclo[2.1.0]pentane
CID 123599082

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane?
The IUPAC name of (1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane (CID 163487184) is (1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane.
What is the SMILES notation for (1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane?
The canonical SMILES for (1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane is C[C@@H]1C2C[C@H]2[C@H]2C[C@@]12C.
What is the InChIKey of (1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane?
The InChIKey is CJNYZIMVCHTKSL-DUULYHEGSA-N. The full InChI is InChI=1S/C9H14/c1-5-6-3-7(6)8-4-9(5,8)2/h5-8H,3-4H2,1-2H3/t5-,6?,7-,8-,9+/m1/s1.
What are the key properties of (1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane?
(1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane has a molecular weight of 122.21 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane is sourced from PubChem (CID 163487184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).