3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol

C25H32O6 — CID 58219585

IUPAC3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol
SMILESC=CCc1cc(OCC(O)CO)ccc1Cc1ccc(OCC(O)CO)cc1CC=C
InChIInChI=1S/C25H32O6/c1-3-5-18-12-24(30-16-22(28)14-26)9-7-20(18)11-21-8-10-25(13-19(21)6-4-2)31-17-23(29)15-27/h3-4,7-10,12-13,22-23,26-29H,1-2,5-6,11,14-17H2
InChIKeyWWKVTSRHSRBNJA-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.20
Rot. Bonds14

About 3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol

3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol (PubChem CID 58219585) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol
PubChem CID58219585
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol
SMILESC=CCc1cc(OCC(O)CO)ccc1Cc1ccc(OCC(O)CO)cc1CC=C
InChIInChI=1S/C25H32O6/c1-3-5-18-12-24(30-16-22(28)14-26)9-7-20(18)11-21-8-10-25(13-19(21)6-4-2)31-17-23(29)15-27/h3-4,7-10,12-13,22-23,26-29H,1-2,5-6,11,14-17H2
InChIKeyWWKVTSRHSRBNJA-UHFFFAOYSA-N
XLogP2.20
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-prop-2-enylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-prop-2-enylphenoxy]propane-1,2-diol
CID 87077001
3-(4-methyl-3-propylphenoxy)propane-1,2-diol
CID 53439734
3-(3-butyl-4-methylphenoxy)propane-1,2-diol
CID 57092257
4-prop-2-enoxy-2-prop-2-enylphenol
CID 45091477
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone
CID 86172123
actinium;3-phenoxypropane-1,2-diol
CID 22981458
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]ethyl]phenoxy]propane-1,2-diol
CID 139630943
3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 70644511
propane-1,2,3-triol;1-prop-2-enyl-2-(2-prop-2-enylphenoxy)benzene
CID 70576307

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol (CID 58219585) is 3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol is C=CCc1cc(OCC(O)CO)ccc1Cc1ccc(OCC(O)CO)cc1CC=C.
What is the InChIKey of 3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol?
The InChIKey is WWKVTSRHSRBNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-3-5-18-12-24(30-16-22(28)14-26)9-7-20(18)11-21-8-10-25(13-19(21)6-4-2)31-17-23(29)15-27/h3-4,7-10,12-13,22-23,26-29H,1-2,5-6,11,14-17H2.
What are the key properties of 3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol?
3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol has a molecular weight of 428.53 g/mol, XLogP of 2.20, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol is sourced from PubChem (CID 58219585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).