ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene

C15H26O — CID 143867281

IUPACethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene
SMILESCC.COCCC/C=C/C1=CC(C)=CCC1
InChIInChI=1S/C13H20O.C2H6/c1-12-7-6-9-13(11-12)8-4-3-5-10-14-2;1-2/h4,7-8,11H,3,5-6,9-10H2,1-2H3;1-2H3/b8-4+;
InChIKeyXGQMYIBBQYBMLU-ZFXMFRGYSA-N
MW222.37 g/mol
LogP4.66
Rot. Bonds5

About ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene

ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene (PubChem CID 143867281) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene
PubChem CID143867281
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Nameethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene
SMILESCC.COCCC/C=C/C1=CC(C)=CCC1
InChIInChI=1S/C13H20O.C2H6/c1-12-7-6-9-13(11-12)8-4-3-5-10-14-2;1-2/h4,7-8,11H,3,5-6,9-10H2,1-2H3;1-2H3/b8-4+;
InChIKeyXGQMYIBBQYBMLU-ZFXMFRGYSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;1-[(E)-5-methoxypent-1-enyl]-3-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-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene?
The IUPAC name of ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene (CID 143867281) is ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene?
The canonical SMILES for ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene is CC.COCCC/C=C/C1=CC(C)=CCC1.
What is the InChIKey of ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene?
The InChIKey is XGQMYIBBQYBMLU-ZFXMFRGYSA-N. The full InChI is InChI=1S/C13H20O.C2H6/c1-12-7-6-9-13(11-12)8-4-3-5-10-14-2;1-2/h4,7-8,11H,3,5-6,9-10H2,1-2H3;1-2H3/b8-4+;.
What are the key properties of ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene?
ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene has a molecular weight of 222.37 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(E)-5-methoxypent-1-enyl]-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 143867281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).