(6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene

C11H12 — CID 11008036

IUPAC(6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene
SMILESC=CC#C[C@H]1C=CCC=CC1
InChIInChI=1S/C11H12/c1-2-3-8-11-9-6-4-5-7-10-11/h2,4,6-7,10-11H,1,5,9H2/t11-/m1/s1
InChIKeyBHXNVUXNHVICQZ-LLVKDONJSA-N
MW144.22 g/mol
LogP2.70
Rot. Bonds

About (6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene

(6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene (PubChem CID 11008036) has the molecular formula C11H12 and a molecular weight of 144.22 g/mol. Its IUPAC name is (6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene.

Molecular Properties

Compound Name(6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene
PubChem CID11008036
Molecular FormulaC11H12
Molecular Weight144.22 g/mol
Exact Mass144.09
IUPAC Name(6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene
SMILESC=CC#C[C@H]1C=CCC=CC1
InChIInChI=1S/C11H12/c1-2-3-8-11-9-6-4-5-7-10-11/h2,4,6-7,10-11H,1,5,9H2/t11-/m1/s1
InChIKeyBHXNVUXNHVICQZ-LLVKDONJSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of (6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene?
The IUPAC name of (6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene (CID 11008036) is (6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene.
What is the SMILES notation for (6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene?
The canonical SMILES for (6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene is C=CC#C[C@H]1C=CCC=CC1.
What is the InChIKey of (6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene?
The InChIKey is BHXNVUXNHVICQZ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12/c1-2-3-8-11-9-6-4-5-7-10-11/h2,4,6-7,10-11H,1,5,9H2/t11-/m1/s1.
What are the key properties of (6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene?
(6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene has a molecular weight of 144.22 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-but-3-en-1-ynylcyclohepta-1,4-diene is sourced from PubChem (CID 11008036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).