actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol

C21H27AcO5- — CID 59110852

IUPACactinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
SMILES[Ac].[CH2-]C(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C21H27O5.Ac/c1-15(23)13-25-19-8-4-16(5-9-19)21(2,3)17-6-10-20(11-7-17)26-14-18(24)12-22;/h4-11,15,18,22-24H,1,12-14H2,2-3H3;/q-1;
InChIKeyOBJTWJBJIQEGJA-UHFFFAOYSA-N
MW586.44 g/mol
LogP2.32
Rot. Bonds9

About actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol

actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol (PubChem CID 59110852) has the molecular formula C21H27AcO5- and a molecular weight of 586.44 g/mol. Its IUPAC name is actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Nameactinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
PubChem CID59110852
Molecular FormulaC21H27AcO5-
Molecular Weight586.44 g/mol
Exact Mass586.21
IUPAC Nameactinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
SMILES[Ac].[CH2-]C(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C21H27O5.Ac/c1-15(23)13-25-19-8-4-16(5-9-19)21(2,3)17-6-10-20(11-7-17)26-14-18(24)12-22;/h4-11,15,18,22-24H,1,12-14H2,2-3H3;/q-1;
InChIKeyOBJTWJBJIQEGJA-UHFFFAOYSA-N
XLogP2.32
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[4-(2-hydroxyhexoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 91252951
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59087331
1-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-yloxidanium
CID 147647017
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 118052693
(2S)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol;sulfane
CID 158118472
1-fluoro-3-[4-[2-[4-(2-hydroxy-3-phosphanylpropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 143919875

Frequently Asked Questions

What is the IUPAC name of actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The IUPAC name of actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol (CID 59110852) is actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol is [Ac].[CH2-]C(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1.
What is the InChIKey of actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The InChIKey is OBJTWJBJIQEGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O5.Ac/c1-15(23)13-25-19-8-4-16(5-9-19)21(2,3)17-6-10-20(11-7-17)26-14-18(24)12-22;/h4-11,15,18,22-24H,1,12-14H2,2-3H3;/q-1;.
What are the key properties of actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol has a molecular weight of 586.44 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 59110852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).