ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene

C12H20O — CID 164862064

IUPACethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene
SMILESCC.CCOC1=CC=C(C)C=CC1
InChIInChI=1S/C10H14O.C2H6/c1-3-11-10-6-4-5-9(2)7-8-10;1-2/h4-5,7-8H,3,6H2,1-2H3;1-2H3
InChIKeyYBRIWSYELOAOBG-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.84
Rot. Bonds2

About ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene

ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene (PubChem CID 164862064) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene
PubChem CID164862064
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Nameethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene
SMILESCC.CCOC1=CC=C(C)C=CC1
InChIInChI=1S/C10H14O.C2H6/c1-3-11-10-6-4-5-9(2)7-8-10;1-2/h4-5,7-8H,3,6H2,1-2H3;1-2H3
InChIKeyYBRIWSYELOAOBG-UHFFFAOYSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene?
The IUPAC name of ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene (CID 164862064) is ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene?
The canonical SMILES for ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene is CC.CCOC1=CC=C(C)C=CC1.
What is the InChIKey of ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene?
The InChIKey is YBRIWSYELOAOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C2H6/c1-3-11-10-6-4-5-9(2)7-8-10;1-2/h4-5,7-8H,3,6H2,1-2H3;1-2H3.
What are the key properties of ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene?
ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene has a molecular weight of 180.29 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 164862064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).