hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate

C19H22O3 — CID 87932793

IUPAChexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC=CC=Cc1ccccc1
InChIInChI=1S/C12H12.C7H10O3/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-5(2)7(8)10-4-6-3-9-6/h2-11H,1H2;6H,1,3-4H2,2H3
InChIKeyXUUXHNIFCUYEHR-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.95
Rot. Bonds6

About hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate

hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 87932793) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID87932793
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namehexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC=CC=Cc1ccccc1
InChIInChI=1S/C12H12.C7H10O3/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-5(2)7(8)10-4-6-3-9-6/h2-11H,1H2;6H,1,3-4H2,2H3
InChIKeyXUUXHNIFCUYEHR-UHFFFAOYSA-N
XLogP3.95
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 87932793) is hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=CC=CC=Cc1ccccc1.
What is the InChIKey of hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is XUUXHNIFCUYEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12.C7H10O3/c1-2-3-4-6-9-12-10-7-5-8-11-12;1-5(2)7(8)10-4-6-3-9-6/h2-11H,1H2;6H,1,3-4H2,2H3.
What are the key properties of hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate?
hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 298.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87932793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).