cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone

C20H28O3 — CID 123327716

IUPACcyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone
SMILESCOCCCCCCOC1C=CC(C(=O)C2=CCCC=C2)=CC1
InChIInChI=1S/C20H28O3/c1-22-15-7-2-3-8-16-23-19-13-11-18(12-14-19)20(21)17-9-5-4-6-10-17/h5,9-13,19H,2-4,6-8,14-16H2,1H3
InChIKeyGROGNOYAPVEUEX-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.31
Rot. Bonds10

About cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone

cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone (PubChem CID 123327716) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone
PubChem CID123327716
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namecyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone
SMILESCOCCCCCCOC1C=CC(C(=O)C2=CCCC=C2)=CC1
InChIInChI=1S/C20H28O3/c1-22-15-7-2-3-8-16-23-19-13-11-18(12-14-19)20(21)17-9-5-4-6-10-17/h5,9-13,19H,2-4,6-8,14-16H2,1H3
InChIKeyGROGNOYAPVEUEX-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone?
The IUPAC name of cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone (CID 123327716) is cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone is COCCCCCCOC1C=CC(C(=O)C2=CCCC=C2)=CC1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone?
The InChIKey is GROGNOYAPVEUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-22-15-7-2-3-8-16-23-19-13-11-18(12-14-19)20(21)17-9-5-4-6-10-17/h5,9-13,19H,2-4,6-8,14-16H2,1H3.
What are the key properties of cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone?
cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone has a molecular weight of 316.44 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-[4-(6-methoxyhexoxy)cyclohexa-1,5-dien-1-yl]methanone is sourced from PubChem (CID 123327716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).