(5S)-1-methoxy-5-methylcyclohexa-1,3-diene

C8H12O — CID 70326868

IUPAC(5S)-1-methoxy-5-methylcyclohexa-1,3-diene
SMILESCOC1=CC=C[C@@H](C)C1
InChIInChI=1S/C8H12O/c1-7-4-3-5-8(6-7)9-2/h3-5,7H,6H2,1-2H3/t7-/m1/s1
InChIKeyIYCBFWUCKUQMDV-SSDOTTSWSA-N
MW124.18 g/mol
LogP2.11
Rot. Bonds1

About (5S)-1-methoxy-5-methylcyclohexa-1,3-diene

(5S)-1-methoxy-5-methylcyclohexa-1,3-diene (PubChem CID 70326868) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (5S)-1-methoxy-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-1-methoxy-5-methylcyclohexa-1,3-diene
PubChem CID70326868
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(5S)-1-methoxy-5-methylcyclohexa-1,3-diene
SMILESCOC1=CC=C[C@@H](C)C1
InChIInChI=1S/C8H12O/c1-7-4-3-5-8(6-7)9-2/h3-5,7H,6H2,1-2H3/t7-/m1/s1
InChIKeyIYCBFWUCKUQMDV-SSDOTTSWSA-N
XLogP2.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5S)-1-methoxy-5-methylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-1-methoxy-5-methylcyclohexa-1,3-diene?
The IUPAC name of (5S)-1-methoxy-5-methylcyclohexa-1,3-diene (CID 70326868) is (5S)-1-methoxy-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for (5S)-1-methoxy-5-methylcyclohexa-1,3-diene?
The canonical SMILES for (5S)-1-methoxy-5-methylcyclohexa-1,3-diene is COC1=CC=C[C@@H](C)C1.
What is the InChIKey of (5S)-1-methoxy-5-methylcyclohexa-1,3-diene?
The InChIKey is IYCBFWUCKUQMDV-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12O/c1-7-4-3-5-8(6-7)9-2/h3-5,7H,6H2,1-2H3/t7-/m1/s1.
What are the key properties of (5S)-1-methoxy-5-methylcyclohexa-1,3-diene?
(5S)-1-methoxy-5-methylcyclohexa-1,3-diene has a molecular weight of 124.18 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-methoxy-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70326868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).