(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene

C12H18 — CID 90896353

IUPAC(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene
SMILESCC1=CC[C@@H]2[C@H]3CCC(C3)[C@@H]2C1
InChIInChI=1S/C12H18/c1-8-2-5-11-9-3-4-10(7-9)12(11)6-8/h2,9-12H,3-7H2,1H3/t9-,10?,11+,12-/m0/s1
InChIKeyAAJMOGFSVZBBNX-BEZGRXCVSA-N
MW162.28 g/mol
LogP3.39
Rot. Bonds

About (2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene

(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene (PubChem CID 90896353) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is (2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene.

Molecular Properties

Compound Name(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene
PubChem CID90896353
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene
SMILESCC1=CC[C@@H]2[C@H]3CCC(C3)[C@@H]2C1
InChIInChI=1S/C12H18/c1-8-2-5-11-9-3-4-10(7-9)12(11)6-8/h2,9-12H,3-7H2,1H3/t9-,10?,11+,12-/m0/s1
InChIKeyAAJMOGFSVZBBNX-BEZGRXCVSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene?
The IUPAC name of (2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene (CID 90896353) is (2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene.
What is the SMILES notation for (2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene?
The canonical SMILES for (2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene is CC1=CC[C@@H]2[C@H]3CCC(C3)[C@@H]2C1.
What is the InChIKey of (2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene?
The InChIKey is AAJMOGFSVZBBNX-BEZGRXCVSA-N. The full InChI is InChI=1S/C12H18/c1-8-2-5-11-9-3-4-10(7-9)12(11)6-8/h2,9-12H,3-7H2,1H3/t9-,10?,11+,12-/m0/s1.
What are the key properties of (2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene?
(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene has a molecular weight of 162.28 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene is sourced from PubChem (CID 90896353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).