ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene)

C52H92O4 — CID 157286318

IUPACethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene)
SMILESC/C=C/c1ccccc1.C/C=C/c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC(O)C(O)c1ccccc1.CC(O)C(O)c1ccccc1
InChIInChI=1S/2C9H12O2.2C9H10.8C2H6/c2*1-7(10)9(11)8-5-3-2-4-6-8;2*1-2-6-9-7-4-3-5-8-9;8*1-2/h2*2-7,9-11H,1H3;2*2-8H,1H3;8*1-2H3/b;;2*6-2+;;;;;;;;
InChIKeyBAGUFTWAHAOYRF-XQPJCWSUSA-N
MW781.30 g/mol
LogP15.85
Rot. Bonds6

About ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene)

ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene) (PubChem CID 157286318) has the molecular formula C52H92O4 and a molecular weight of 781.30 g/mol. Its IUPAC name is ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene).

Molecular Properties

Compound Nameethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene)
PubChem CID157286318
Molecular FormulaC52H92O4
Molecular Weight781.30 g/mol
Exact Mass780.70
IUPAC Nameethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene)
SMILESC/C=C/c1ccccc1.C/C=C/c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC(O)C(O)c1ccccc1.CC(O)C(O)c1ccccc1
InChIInChI=1S/2C9H12O2.2C9H10.8C2H6/c2*1-7(10)9(11)8-5-3-2-4-6-8;2*1-2-6-9-7-4-3-5-8-9;8*1-2/h2*2-7,9-11H,1H3;2*2-8H,1H3;8*1-2H3/b;;2*6-2+;;;;;;;;
InChIKeyBAGUFTWAHAOYRF-XQPJCWSUSA-N
XLogP15.85
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.30
LogP ≤ 515.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
propane-1,2-diol;prop-1-enylbenzene
CID 161072622
CID 157355117
CID 157355117
2-methylprop-1-ene;prop-1-enylbenzene
CID 159398711
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
prop-1-enylbenzene;thiourea
CID 172856640
(3-prop-1-enylphenyl)methanediol
CID 70232572
buta-1,3-diene;bis(prop-1-enylbenzene)
CID 172716960
prop-1-enylbenzene;trimethylazanium;bromide
CID 69252782
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
1-phenylpent-3-ene-1,2-diol
CID 72819461
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765

Frequently Asked Questions

What is the IUPAC name of ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene)?
The IUPAC name of ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene) (CID 157286318) is ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene).
What is the SMILES notation for ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene)?
The canonical SMILES for ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene) is C/C=C/c1ccccc1.C/C=C/c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC(O)C(O)c1ccccc1.CC(O)C(O)c1ccccc1.
What is the InChIKey of ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene)?
The InChIKey is BAGUFTWAHAOYRF-XQPJCWSUSA-N. The full InChI is InChI=1S/2C9H12O2.2C9H10.8C2H6/c2*1-7(10)9(11)8-5-3-2-4-6-8;2*1-2-6-9-7-4-3-5-8-9;8*1-2/h2*2-7,9-11H,1H3;2*2-8H,1H3;8*1-2H3/b;;2*6-2+;;;;;;;;.
What are the key properties of ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene)?
ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene) has a molecular weight of 781.30 g/mol, XLogP of 15.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(1-phenylpropane-1,2-diol);bis([(E)-prop-1-enyl]benzene) is sourced from PubChem (CID 157286318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).