2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene

C21H26O2 — CID 67764351

IUPAC2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene
SMILESC=CCOC1(OCC=C)C=CC(C(C)(C)c2ccccc2)=CC1
InChIInChI=1S/C21H26O2/c1-5-16-22-21(23-17-6-2)14-12-19(13-15-21)20(3,4)18-10-8-7-9-11-18/h5-14H,1-2,15-17H2,3-4H3
InChIKeyRLWLPCMXFMZGLL-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.95
Rot. Bonds8

About 2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene

2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene (PubChem CID 67764351) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene
PubChem CID67764351
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene
SMILESC=CCOC1(OCC=C)C=CC(C(C)(C)c2ccccc2)=CC1
InChIInChI=1S/C21H26O2/c1-5-16-22-21(23-17-6-2)14-12-19(13-15-21)20(3,4)18-10-8-7-9-11-18/h5-14H,1-2,15-17H2,3-4H3
InChIKeyRLWLPCMXFMZGLL-UHFFFAOYSA-N
XLogP4.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene (CID 67764351) is 2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene is C=CCOC1(OCC=C)C=CC(C(C)(C)c2ccccc2)=CC1.
What is the InChIKey of 2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene?
The InChIKey is RLWLPCMXFMZGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-5-16-22-21(23-17-6-2)14-12-19(13-15-21)20(3,4)18-10-8-7-9-11-18/h5-14H,1-2,15-17H2,3-4H3.
What are the key properties of 2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene?
2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene has a molecular weight of 310.44 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylpropan-2-yl)-5,5-bis(prop-2-enoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 67764351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).