ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene

C12H22O2 — CID 144693009

IUPACethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene
SMILESCC.COCCOC1=CC=C(C)CC1
InChIInChI=1S/C10H16O2.C2H6/c1-9-3-5-10(6-4-9)12-8-7-11-2;1-2/h3,5H,4,6-8H2,1-2H3;1-2H3
InChIKeySHHPVNYBDONCGS-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds4

About ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene

ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene (PubChem CID 144693009) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene
PubChem CID144693009
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene
SMILESCC.COCCOC1=CC=C(C)CC1
InChIInChI=1S/C10H16O2.C2H6/c1-9-3-5-10(6-4-9)12-8-7-11-2;1-2/h3,5H,4,6-8H2,1-2H3;1-2H3
InChIKeySHHPVNYBDONCGS-UHFFFAOYSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene?
The IUPAC name of ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene (CID 144693009) is ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene?
The canonical SMILES for ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene is CC.COCCOC1=CC=C(C)CC1.
What is the InChIKey of ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene?
The InChIKey is SHHPVNYBDONCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C2H6/c1-9-3-5-10(6-4-9)12-8-7-11-2;1-2/h3,5H,4,6-8H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene?
ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene has a molecular weight of 198.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-methoxyethoxy)-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 144693009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).