(1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane

C17H28 — CID 162817683

IUPAC(1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane
SMILESC=C1CC[C@@H]2[C@H](C[C@H]3[C@H]1CCC3(C)C)C2(C)C
InChIInChI=1S/C17H28/c1-11-6-7-13-15(17(13,4)5)10-14-12(11)8-9-16(14,2)3/h12-15H,1,6-10H2,2-5H3/t12-,13+,14-,15-/m0/s1
InChIKeyXMYHQPZIMKTMOJ-XGUBFFRZSA-N
MW232.41 g/mol
LogP5.05
Rot. Bonds

About (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane

(1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane (PubChem CID 162817683) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane.

Molecular Properties

Compound Name(1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane
PubChem CID162817683
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name(1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane
SMILESC=C1CC[C@@H]2[C@H](C[C@H]3[C@H]1CCC3(C)C)C2(C)C
InChIInChI=1S/C17H28/c1-11-6-7-13-15(17(13,4)5)10-14-12(11)8-9-16(14,2)3/h12-15H,1,6-10H2,2-5H3/t12-,13+,14-,15-/m0/s1
InChIKeyXMYHQPZIMKTMOJ-XGUBFFRZSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane with MolForge

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Related Compounds

Alloaromadendrene
CID 10899740
1H-Cycloprop(e)azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR-(1aalpha,4abeta,7alpha,7abeta,7balpha))-
CID 91354
Aromadendrene
CID 11095734
[-]-Isoaromadendrene[V]
CID 21775889
Allo-Aromadendrene
CID 42608158
beta-Aromadendrene
CID 42608157
Alloaromadendren
CID 91746537
beta-Diploalbicene
CID 177445
(1aR,4aR,7S,7aS,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa(e)azulene
CID 44584667
(1aR,4aR,7R,7aR,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 12978151
(1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
CID 91746456
(-)-Aromadendrene
CID 12305246

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane?
The IUPAC name of (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane (CID 162817683) is (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane.
What is the SMILES notation for (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane?
The canonical SMILES for (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane is C=C1CC[C@@H]2[C@H](C[C@H]3[C@H]1CCC3(C)C)C2(C)C.
What is the InChIKey of (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane?
The InChIKey is XMYHQPZIMKTMOJ-XGUBFFRZSA-N. The full InChI is InChI=1S/C17H28/c1-11-6-7-13-15(17(13,4)5)10-14-12(11)8-9-16(14,2)3/h12-15H,1,6-10H2,2-5H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane?
(1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane has a molecular weight of 232.41 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,9R)-4,4,12,12-tetramethyl-8-methylidenetricyclo[7.3.0.03,5]dodecane is sourced from PubChem (CID 162817683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).