ethane;1-methylcyclohexa-1,3-diene

C13H28 — CID 91057348

IUPACethane;1-methylcyclohexa-1,3-diene
SMILESCC.CC.CC.CC1=CC=CCC1
InChIInChI=1S/C7H10.3C2H6/c1-7-5-3-2-4-6-7;3*1-2/h2-3,5H,4,6H2,1H3;3*1-2H3
InChIKeyGSLJODFZRLZDFI-UHFFFAOYSA-N
MW184.37 g/mol
LogP5.36
Rot. Bonds

About ethane;1-methylcyclohexa-1,3-diene

ethane;1-methylcyclohexa-1,3-diene (PubChem CID 91057348) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is ethane;1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;1-methylcyclohexa-1,3-diene
PubChem CID91057348
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Nameethane;1-methylcyclohexa-1,3-diene
SMILESCC.CC.CC.CC1=CC=CCC1
InChIInChI=1S/C7H10.3C2H6/c1-7-5-3-2-4-6-7;3*1-2/h2-3,5H,4,6H2,1H3;3*1-2H3
InChIKeyGSLJODFZRLZDFI-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze ethane;1-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 ethane;1-methylcyclohexa-1,3-diene?
The IUPAC name of ethane;1-methylcyclohexa-1,3-diene (CID 91057348) is ethane;1-methylcyclohexa-1,3-diene.
What is the SMILES notation for ethane;1-methylcyclohexa-1,3-diene?
The canonical SMILES for ethane;1-methylcyclohexa-1,3-diene is CC.CC.CC.CC1=CC=CCC1.
What is the InChIKey of ethane;1-methylcyclohexa-1,3-diene?
The InChIKey is GSLJODFZRLZDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.3C2H6/c1-7-5-3-2-4-6-7;3*1-2/h2-3,5H,4,6H2,1H3;3*1-2H3.
What are the key properties of ethane;1-methylcyclohexa-1,3-diene?
ethane;1-methylcyclohexa-1,3-diene has a molecular weight of 184.37 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 91057348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).