(5S)-5-ethynylcyclohexa-1,3-diene

C8H8 — CID 90883281

IUPAC(5S)-5-ethynylcyclohexa-1,3-diene
SMILESC#C[C@@H]1C=CC=CC1
InChIInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h1,3-6,8H,7H2/t8-/m1/s1
InChIKeyFHDIQPJNLFHQEB-MRVPVSSYSA-N
MW104.15 g/mol
LogP1.75
Rot. Bonds

About (5S)-5-ethynylcyclohexa-1,3-diene

(5S)-5-ethynylcyclohexa-1,3-diene (PubChem CID 90883281) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is (5S)-5-ethynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-5-ethynylcyclohexa-1,3-diene
PubChem CID90883281
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Name(5S)-5-ethynylcyclohexa-1,3-diene
SMILESC#C[C@@H]1C=CC=CC1
InChIInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h1,3-6,8H,7H2/t8-/m1/s1
InChIKeyFHDIQPJNLFHQEB-MRVPVSSYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethynylcyclohexa-1,3-diene?
The IUPAC name of (5S)-5-ethynylcyclohexa-1,3-diene (CID 90883281) is (5S)-5-ethynylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-5-ethynylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-5-ethynylcyclohexa-1,3-diene is C#C[C@@H]1C=CC=CC1.
What is the InChIKey of (5S)-5-ethynylcyclohexa-1,3-diene?
The InChIKey is FHDIQPJNLFHQEB-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h1,3-6,8H,7H2/t8-/m1/s1.
What are the key properties of (5S)-5-ethynylcyclohexa-1,3-diene?
(5S)-5-ethynylcyclohexa-1,3-diene has a molecular weight of 104.15 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethynylcyclohexa-1,3-diene is sourced from PubChem (CID 90883281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).