(3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane

C9H12 — CID 160552073

IUPAC(3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane
SMILESC=C1[C@H]2CC3CC2[C@H]1C3
InChIInChI=1S/C9H12/c1-5-7-2-6-3-8(5)9(7)4-6/h6-9H,1-4H2/t6?,7-,8+,9?
InChIKeyLJYHDTKLIBARGB-VGKQMMLZSA-N
MW120.20 g/mol
LogP2.22
Rot. Bonds

About (3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane

(3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane (PubChem CID 160552073) has the molecular formula C9H12 and a molecular weight of 120.20 g/mol. Its IUPAC name is (3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane.

Molecular Properties

Compound Name(3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane
PubChem CID160552073
Molecular FormulaC9H12
Molecular Weight120.20 g/mol
Exact Mass120.09
IUPAC Name(3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane
SMILESC=C1[C@H]2CC3CC2[C@H]1C3
InChIInChI=1S/C9H12/c1-5-7-2-6-3-8(5)9(7)4-6/h6-9H,1-4H2/t6?,7-,8+,9?
InChIKeyLJYHDTKLIBARGB-VGKQMMLZSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.20
LogP ≤ 52.22
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 (3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane?
The IUPAC name of (3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane (CID 160552073) is (3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane.
What is the SMILES notation for (3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane?
The canonical SMILES for (3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane is C=C1[C@H]2CC3CC2[C@H]1C3.
What is the InChIKey of (3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane?
The InChIKey is LJYHDTKLIBARGB-VGKQMMLZSA-N. The full InChI is InChI=1S/C9H12/c1-5-7-2-6-3-8(5)9(7)4-6/h6-9H,1-4H2/t6?,7-,8+,9?.
What are the key properties of (3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane?
(3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane has a molecular weight of 120.20 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-methylidenetricyclo[3.2.1.03,6]octane is sourced from PubChem (CID 160552073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).