cyclohexa-1,5-dien-1-yloxycycloheptane;ethane

C17H32O — CID 178142033

IUPACcyclohexa-1,5-dien-1-yloxycycloheptane;ethane
SMILESC1=CC(OC2CCCCCC2)=CCC1.CC.CC
InChIInChI=1S/C13H20O.2C2H6/c1-2-5-9-12(8-4-1)14-13-10-6-3-7-11-13;2*1-2/h6,10-12H,1-5,7-9H2;2*1-2H3
InChIKeyOAZOEYMGFVVZPS-UHFFFAOYSA-N
MW252.44 g/mol
LogP6.01
Rot. Bonds2

About cyclohexa-1,5-dien-1-yloxycycloheptane;ethane

cyclohexa-1,5-dien-1-yloxycycloheptane;ethane (PubChem CID 178142033) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yloxycycloheptane;ethane.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yloxycycloheptane;ethane
PubChem CID178142033
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Namecyclohexa-1,5-dien-1-yloxycycloheptane;ethane
SMILESC1=CC(OC2CCCCCC2)=CCC1.CC.CC
InChIInChI=1S/C13H20O.2C2H6/c1-2-5-9-12(8-4-1)14-13-10-6-3-7-11-13;2*1-2/h6,10-12H,1-5,7-9H2;2*1-2H3
InChIKeyOAZOEYMGFVVZPS-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yloxycycloheptane;ethane?
The IUPAC name of cyclohexa-1,5-dien-1-yloxycycloheptane;ethane (CID 178142033) is cyclohexa-1,5-dien-1-yloxycycloheptane;ethane.
What is the SMILES notation for cyclohexa-1,5-dien-1-yloxycycloheptane;ethane?
The canonical SMILES for cyclohexa-1,5-dien-1-yloxycycloheptane;ethane is C1=CC(OC2CCCCCC2)=CCC1.CC.CC.
What is the InChIKey of cyclohexa-1,5-dien-1-yloxycycloheptane;ethane?
The InChIKey is OAZOEYMGFVVZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.2C2H6/c1-2-5-9-12(8-4-1)14-13-10-6-3-7-11-13;2*1-2/h6,10-12H,1-5,7-9H2;2*1-2H3.
What are the key properties of cyclohexa-1,5-dien-1-yloxycycloheptane;ethane?
cyclohexa-1,5-dien-1-yloxycycloheptane;ethane has a molecular weight of 252.44 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yloxycycloheptane;ethane is sourced from PubChem (CID 178142033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).