(1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene

C11H14 — CID 134978118

IUPAC(1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene
SMILESC#C[C@H]1C[C@H]2C=CC[C@@H](C1)C2
InChIInChI=1S/C11H14/c1-2-9-6-10-4-3-5-11(7-9)8-10/h1,3-4,9-11H,5-8H2/t9-,10+,11-/m0/s1
InChIKeyGXWBNUOLGDKLSF-AXFHLTTASA-N
MW146.23 g/mol
LogP2.61
Rot. Bonds

About (1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene

(1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene (PubChem CID 134978118) has the molecular formula C11H14 and a molecular weight of 146.23 g/mol. Its IUPAC name is (1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name(1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene
PubChem CID134978118
Molecular FormulaC11H14
Molecular Weight146.23 g/mol
Exact Mass146.11
IUPAC Name(1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene
SMILESC#C[C@H]1C[C@H]2C=CC[C@@H](C1)C2
InChIInChI=1S/C11H14/c1-2-9-6-10-4-3-5-11(7-9)8-10/h1,3-4,9-11H,5-8H2/t9-,10+,11-/m0/s1
InChIKeyGXWBNUOLGDKLSF-AXFHLTTASA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Propynyl)cyclohexene
CID 41677
Bicyclo(3.3.1)non-2-ene
CID 138803
2,7-Methanonaphthalene, 1,2,4a,7,8,8a-hexahydro-
CID 556439
3-Methylenebicyclo[3.3.1]non-6-ene
CID 12209082
(1R,5S)-3-ethynylbicyclo[3.2.1]oct-6-ene
CID 12351246
5-Ethynylbicyclo(2.2.2)oct-2-ene
CID 12662373
(1R,5R)-bicyclo[3.3.1]non-2-ene
CID 101022553
(6Z)-bicyclo[10.3.1]hexadec-6-en-3,9-diyne
CID 134995066
3-(2-Cyclohexylethynyl)cyclohexene
CID 134995401
(1Z)-5-ethynylcyclooctene
CID 135060829
(1Z)-5-prop-2-ynylcyclooctene
CID 135075741
(3R)-3-(3-cyclohexylprop-1-ynyl)cyclohexene
CID 138979060

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene?
The IUPAC name of (1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene (CID 134978118) is (1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene.
What is the SMILES notation for (1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene?
The canonical SMILES for (1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene is C#C[C@H]1C[C@H]2C=CC[C@@H](C1)C2.
What is the InChIKey of (1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene?
The InChIKey is GXWBNUOLGDKLSF-AXFHLTTASA-N. The full InChI is InChI=1S/C11H14/c1-2-9-6-10-4-3-5-11(7-9)8-10/h1,3-4,9-11H,5-8H2/t9-,10+,11-/m0/s1.
What are the key properties of (1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene?
(1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene has a molecular weight of 146.23 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-7-ethynylbicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 134978118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).