cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone

C16H18O3 — CID 123381461

IUPACcyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone
SMILESO=C(C1=CC=CCC1)C1=CC=C(OCC2CO2)CC1
InChIInChI=1S/C16H18O3/c17-16(12-4-2-1-3-5-12)13-6-8-14(9-7-13)18-10-15-11-19-15/h1-2,4,6,8,15H,3,5,7,9-11H2
InChIKeyPMWCRSGOFGLNMF-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.85
Rot. Bonds5

About cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone

cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone (PubChem CID 123381461) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone
PubChem CID123381461
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namecyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone
SMILESO=C(C1=CC=CCC1)C1=CC=C(OCC2CO2)CC1
InChIInChI=1S/C16H18O3/c17-16(12-4-2-1-3-5-12)13-6-8-14(9-7-13)18-10-15-11-19-15/h1-2,4,6,8,15H,3,5,7,9-11H2
InChIKeyPMWCRSGOFGLNMF-UHFFFAOYSA-N
XLogP2.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone?
The IUPAC name of cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone (CID 123381461) is cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone is O=C(C1=CC=CCC1)C1=CC=C(OCC2CO2)CC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone?
The InChIKey is PMWCRSGOFGLNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c17-16(12-4-2-1-3-5-12)13-6-8-14(9-7-13)18-10-15-11-19-15/h1-2,4,6,8,15H,3,5,7,9-11H2.
What are the key properties of cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone?
cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone has a molecular weight of 258.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl-[4-(oxiran-2-ylmethoxy)cyclohexa-1,3-dien-1-yl]methanone is sourced from PubChem (CID 123381461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).