cyclohexa-2,5-dien-1-one;ethane

C8H12O — CID 90976592

IUPACcyclohexa-2,5-dien-1-one;ethane
SMILESCC.O=C1C=CCC=C1
InChIInChI=1S/C6H6O.C2H6/c7-6-4-2-1-3-5-6;1-2/h2-5H,1H2;1-2H3
InChIKeyDPBWTCYRLYIMIR-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds

About cyclohexa-2,5-dien-1-one;ethane

cyclohexa-2,5-dien-1-one;ethane (PubChem CID 90976592) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is cyclohexa-2,5-dien-1-one;ethane.

Molecular Properties

Compound Namecyclohexa-2,5-dien-1-one;ethane
PubChem CID90976592
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Namecyclohexa-2,5-dien-1-one;ethane
SMILESCC.O=C1C=CCC=C1
InChIInChI=1S/C6H6O.C2H6/c7-6-4-2-1-3-5-6;1-2/h2-5H,1H2;1-2H3
InChIKeyDPBWTCYRLYIMIR-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-dien-1-one;ethane?
The IUPAC name of cyclohexa-2,5-dien-1-one;ethane (CID 90976592) is cyclohexa-2,5-dien-1-one;ethane.
What is the SMILES notation for cyclohexa-2,5-dien-1-one;ethane?
The canonical SMILES for cyclohexa-2,5-dien-1-one;ethane is CC.O=C1C=CCC=C1.
What is the InChIKey of cyclohexa-2,5-dien-1-one;ethane?
The InChIKey is DPBWTCYRLYIMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C2H6/c7-6-4-2-1-3-5-6;1-2/h2-5H,1H2;1-2H3.
What are the key properties of cyclohexa-2,5-dien-1-one;ethane?
cyclohexa-2,5-dien-1-one;ethane has a molecular weight of 124.18 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-dien-1-one;ethane is sourced from PubChem (CID 90976592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).