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

C8H12 — CID 135039165

IUPAC(5S)-5-ethylcyclohexa-1,3-diene
SMILESCC[C@@H]1C=CC=CC1
InChIInChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3/t8-/m1/s1
InChIKeyYRNJEIGNLYDKQJ-MRVPVSSYSA-N
MW108.18 g/mol
LogP2.53
Rot. Bonds1

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

(5S)-5-ethylcyclohexa-1,3-diene (PubChem CID 135039165) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is (5S)-5-ethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-5-ethylcyclohexa-1,3-diene
PubChem CID135039165
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name(5S)-5-ethylcyclohexa-1,3-diene
SMILESCC[C@@H]1C=CC=CC1
InChIInChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3/t8-/m1/s1
InChIKeyYRNJEIGNLYDKQJ-MRVPVSSYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethylcyclohexa-1,3-diene?
The IUPAC name of (5S)-5-ethylcyclohexa-1,3-diene (CID 135039165) is (5S)-5-ethylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-5-ethylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-5-ethylcyclohexa-1,3-diene is CC[C@@H]1C=CC=CC1.
What is the InChIKey of (5S)-5-ethylcyclohexa-1,3-diene?
The InChIKey is YRNJEIGNLYDKQJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3/t8-/m1/s1.
What are the key properties of (5S)-5-ethylcyclohexa-1,3-diene?
(5S)-5-ethylcyclohexa-1,3-diene has a molecular weight of 108.18 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethylcyclohexa-1,3-diene is sourced from PubChem (CID 135039165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).