(1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene

C13H12 — CID 10773432

IUPAC(1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC#CC1=C(C#CC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H12/c1-3-5-12-10-7-8-11(9-10)13(12)6-4-2/h7-8,10-11H,9H2,1-2H3/t10-,11+
InChIKeyGKTPDKMXWXGYQL-PHIMTYICSA-N
MW168.24 g/mol
LogP2.54
Rot. Bonds

About (1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene

(1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 10773432) has the molecular formula C13H12 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID10773432
Molecular FormulaC13H12
Molecular Weight168.24 g/mol
Exact Mass168.09
IUPAC Name(1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESCC#CC1=C(C#CC)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H12/c1-3-5-12-10-7-8-11(9-10)13(12)6-4-2/h7-8,10-11H,9H2,1-2H3/t10-,11+
InChIKeyGKTPDKMXWXGYQL-PHIMTYICSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.54
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

4-Methylidene-3-prop-1-en-2-ylcyclohexene
CID 91021845
3-Prop-2-ynylcyclohexene
CID 41677
2-Methylnorbornadiene
CID 524213
4-Ethynyl-1,3-dimethylcyclohex-1-ene
CID 123812267
2-Hexylbicyclo[2.2.1]hepta-2,5-diene
CID 13546771
3-Isopropenyl-cyclohexene
CID 13635181
2-Ethylbicyclo[2.2.1]hepta-2,5-diene
CID 21629284
5-Ethylidene-1-norbornene
CID 53813749
Propynylnorbornene
CID 129773299
Bicyclo[7.3.0]dodecadienediyne
CID 164185825
Cqlqodnnbnpeor-uhfffaoysa-
CID 23267189
4-Ethenyl-1-methylcyclohex-1-ene
CID 14912430

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene (CID 10773432) is (1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene is CC#CC1=C(C#CC)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is GKTPDKMXWXGYQL-PHIMTYICSA-N. The full InChI is InChI=1S/C13H12/c1-3-5-12-10-7-8-11(9-10)13(12)6-4-2/h7-8,10-11H,9H2,1-2H3/t10-,11+.
What are the key properties of (1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene?
(1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 168.24 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2,3-bis(prop-1-ynyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 10773432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).