(1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene

C12H14 — CID 134994742

IUPAC(1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene
SMILESC#CCCCC1=C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H14/c1-2-3-4-5-11-8-10-6-7-12(11)9-10/h1,6-8,10,12H,3-5,9H2/t10-,12-/m1/s1
InChIKeyNWAMSYZNLMTOTM-ZYHUDNBSSA-N
MW158.24 g/mol
LogP2.92
Rot. Bonds3

About (1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene

(1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene (PubChem CID 134994742) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is (1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene
PubChem CID134994742
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name(1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene
SMILESC#CCCCC1=C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H14/c1-2-3-4-5-11-8-10-6-7-12(11)9-10/h1,6-8,10,12H,3-5,9H2/t10-,12-/m1/s1
InChIKeyNWAMSYZNLMTOTM-ZYHUDNBSSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene (CID 134994742) is (1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene is C#CCCCC1=C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is NWAMSYZNLMTOTM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H14/c1-2-3-4-5-11-8-10-6-7-12(11)9-10/h1,6-8,10,12H,3-5,9H2/t10-,12-/m1/s1.
What are the key properties of (1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene?
(1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 158.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-pent-4-ynylbicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 134994742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).