bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene

C31H48O4 — CID 158724996

IUPACbis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene
SMILESC=CCC.C=CCC.CC(C)(c1ccccc1)c1ccccc1.COCC1CO1.COCC1CO1
InChIInChI=1S/C15H16.2C4H8O2.2C4H8/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*1-5-2-4-3-6-4;2*1-3-4-2/h3-12H,1-2H3;2*4H,2-3H2,1H3;2*3H,1,4H2,2H3
InChIKeyIKJVCXJGRSAADM-UHFFFAOYSA-N
MW484.72 g/mol
LogP7.24
Rot. Bonds8

About bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene

bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene (PubChem CID 158724996) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene.

Molecular Properties

Compound Namebis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene
PubChem CID158724996
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Namebis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene
SMILESC=CCC.C=CCC.CC(C)(c1ccccc1)c1ccccc1.COCC1CO1.COCC1CO1
InChIInChI=1S/C15H16.2C4H8O2.2C4H8/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*1-5-2-4-3-6-4;2*1-3-4-2/h3-12H,1-2H3;2*4H,2-3H2,1H3;2*3H,1,4H2,2H3
InChIKeyIKJVCXJGRSAADM-UHFFFAOYSA-N
XLogP7.24
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene?
The IUPAC name of bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene (CID 158724996) is bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene.
What is the SMILES notation for bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene?
The canonical SMILES for bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene is C=CCC.C=CCC.CC(C)(c1ccccc1)c1ccccc1.COCC1CO1.COCC1CO1.
What is the InChIKey of bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene?
The InChIKey is IKJVCXJGRSAADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.2C4H8O2.2C4H8/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*1-5-2-4-3-6-4;2*1-3-4-2/h3-12H,1-2H3;2*4H,2-3H2,1H3;2*3H,1,4H2,2H3.
What are the key properties of bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene?
bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene has a molecular weight of 484.72 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-1-ene);bis(2-(methoxymethyl)oxirane);2-phenylpropan-2-ylbenzene is sourced from PubChem (CID 158724996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).