bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol

C47H62O4 — CID 164982615

IUPACbis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol
SMILESC/C=C/C.C/C=C/C.CC(C)c1ccccc1.CC(C)c1ccccc1.OC(COc1ccccc1)COc1ccccc1.Oc1ccccc1
InChIInChI=1S/C15H16O3.2C9H12.C6H6O.2C4H8/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15;2*1-8(2)9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;2*1-3-4-2/h1-10,13,16H,11-12H2;2*3-8H,1-2H3;1-5,7H;2*3-4H,1-2H3/b;;;;2*4-3+
InChIKeyFSBYNUIYVZRRMW-YPPBKPBOSA-N
MW691.01 g/mol
LogP12.68
Rot. Bonds8

About bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol

bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol (PubChem CID 164982615) has the molecular formula C47H62O4 and a molecular weight of 691.01 g/mol. Its IUPAC name is bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol.

Molecular Properties

Compound Namebis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol
PubChem CID164982615
Molecular FormulaC47H62O4
Molecular Weight691.01 g/mol
Exact Mass690.46
IUPAC Namebis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol
SMILESC/C=C/C.C/C=C/C.CC(C)c1ccccc1.CC(C)c1ccccc1.OC(COc1ccccc1)COc1ccccc1.Oc1ccccc1
InChIInChI=1S/C15H16O3.2C9H12.C6H6O.2C4H8/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15;2*1-8(2)9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;2*1-3-4-2/h1-10,13,16H,11-12H2;2*3-8H,1-2H3;1-5,7H;2*3-4H,1-2H3/b;;;;2*4-3+
InChIKeyFSBYNUIYVZRRMW-YPPBKPBOSA-N
XLogP12.68
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.01
LogP ≤ 512.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxy-3-phenoxypropan-2-ol
CID 129159331
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
1-amino-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 16642374
ethane;1-phenoxypropan-2-ol
CID 90926921
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
ethane;1-methoxy-3-phenoxypropan-2-ol;naphthalene;propane
CID 91084100
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol?
The IUPAC name of bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol (CID 164982615) is bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol.
What is the SMILES notation for bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol?
The canonical SMILES for bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol is C/C=C/C.C/C=C/C.CC(C)c1ccccc1.CC(C)c1ccccc1.OC(COc1ccccc1)COc1ccccc1.Oc1ccccc1.
What is the InChIKey of bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol?
The InChIKey is FSBYNUIYVZRRMW-YPPBKPBOSA-N. The full InChI is InChI=1S/C15H16O3.2C9H12.C6H6O.2C4H8/c16-13(11-17-14-7-3-1-4-8-14)12-18-15-9-5-2-6-10-15;2*1-8(2)9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;2*1-3-4-2/h1-10,13,16H,11-12H2;2*3-8H,1-2H3;1-5,7H;2*3-4H,1-2H3/b;;;;2*4-3+.
What are the key properties of bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol?
bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol has a molecular weight of 691.01 g/mol, XLogP of 12.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-ene);cumene;1,3-diphenoxypropan-2-ol;phenol is sourced from PubChem (CID 164982615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).