2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol

C26H36O7 — CID 158858996

IUPAC2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol
SMILESCC(O)COCC(O)CO.CCCCC(OC)(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H22O3.C6H14O4/c1-3-4-15-20(23-2,18(21)16-11-7-5-8-12-16)19(22)17-13-9-6-10-14-17;1-5(8)3-10-4-6(9)2-7/h5-14H,3-4,15H2,1-2H3;5-9H,2-4H2,1H3
InChIKeyJAKMSWZSPCDVMP-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.06
Rot. Bonds13

About 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol

2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol (PubChem CID 158858996) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol.

Molecular Properties

Compound Name2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol
PubChem CID158858996
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol
SMILESCC(O)COCC(O)CO.CCCCC(OC)(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H22O3.C6H14O4/c1-3-4-15-20(23-2,18(21)16-11-7-5-8-12-16)19(22)17-13-9-6-10-14-17;1-5(8)3-10-4-6(9)2-7/h5-14H,3-4,15H2,1-2H3;5-9H,2-4H2,1H3
InChIKeyJAKMSWZSPCDVMP-UHFFFAOYSA-N
XLogP3.06
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol 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

1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione
CID 66679755
benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate
CID 67443013
1-(2-methoxy-2-phenylethoxy)propan-2-ol
CID 59464511
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 67710073
3-(1-phenylbutoxy)propane-1,2-diol
CID 175154206
2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid
CID 68761870
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
CID 174975756
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
methyl benzoate;propane-1,2,3-triol
CID 141209730
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
decanoic acid;3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 154733684
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
CID 23238760

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol?
The IUPAC name of 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol (CID 158858996) is 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol.
What is the SMILES notation for 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol?
The canonical SMILES for 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol is CC(O)COCC(O)CO.CCCCC(OC)(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol?
The InChIKey is JAKMSWZSPCDVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C6H14O4/c1-3-4-15-20(23-2,18(21)16-11-7-5-8-12-16)19(22)17-13-9-6-10-14-17;1-5(8)3-10-4-6(9)2-7/h5-14H,3-4,15H2,1-2H3;5-9H,2-4H2,1H3.
What are the key properties of 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol?
2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol has a molecular weight of 460.57 g/mol, XLogP of 3.06, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol is sourced from PubChem (CID 158858996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).