ethane;1-propoxycyclohepta-1,3,5-triene

C12H20O — CID 142183410

IUPACethane;1-propoxycyclohepta-1,3,5-triene
SMILESCC.CCCOC1=CC=CC=CC1
InChIInChI=1S/C10H14O.C2H6/c1-2-9-11-10-7-5-3-4-6-8-10;1-2/h3-7H,2,8-9H2,1H3;1-2H3
InChIKeyYRKJQKYUEYVQKN-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.84
Rot. Bonds3

About ethane;1-propoxycyclohepta-1,3,5-triene

ethane;1-propoxycyclohepta-1,3,5-triene (PubChem CID 142183410) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is ethane;1-propoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;1-propoxycyclohepta-1,3,5-triene
PubChem CID142183410
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Nameethane;1-propoxycyclohepta-1,3,5-triene
SMILESCC.CCCOC1=CC=CC=CC1
InChIInChI=1S/C10H14O.C2H6/c1-2-9-11-10-7-5-3-4-6-8-10;1-2/h3-7H,2,8-9H2,1H3;1-2H3
InChIKeyYRKJQKYUEYVQKN-UHFFFAOYSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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-propoxycyclohepta-1,3,5-triene?
The IUPAC name of ethane;1-propoxycyclohepta-1,3,5-triene (CID 142183410) is ethane;1-propoxycyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;1-propoxycyclohepta-1,3,5-triene?
The canonical SMILES for ethane;1-propoxycyclohepta-1,3,5-triene is CC.CCCOC1=CC=CC=CC1.
What is the InChIKey of ethane;1-propoxycyclohepta-1,3,5-triene?
The InChIKey is YRKJQKYUEYVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C2H6/c1-2-9-11-10-7-5-3-4-6-8-10;1-2/h3-7H,2,8-9H2,1H3;1-2H3.
What are the key properties of ethane;1-propoxycyclohepta-1,3,5-triene?
ethane;1-propoxycyclohepta-1,3,5-triene has a molecular weight of 180.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 142183410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).