2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)

C31H42O10 — CID 66660641

IUPAC2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)
SMILESCCCCC(CC)C(=O)OCC(O)CO.COc1ccc(C=CC(=O)O)cc1.COc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C11H22O4.2C10H10O3/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12;2*1-13-9-5-2-8(3-6-9)4-7-10(11)12/h9-10,12-13H,3-8H2,1-2H3;2*2-7H,1H3,(H,11,12)
InChIKeyAFDLXJOBOCFHAE-UHFFFAOYSA-N
MW574.67 g/mol
LogP4.69
Rot. Bonds14

About 2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)

2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid) (PubChem CID 66660641) has the molecular formula C31H42O10 and a molecular weight of 574.67 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid).

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)
PubChem CID66660641
Molecular FormulaC31H42O10
Molecular Weight574.67 g/mol
Exact Mass574.28
IUPAC Name2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)
SMILESCCCCC(CC)C(=O)OCC(O)CO.COc1ccc(C=CC(=O)O)cc1.COc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C11H22O4.2C10H10O3/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12;2*1-13-9-5-2-8(3-6-9)4-7-10(11)12/h9-10,12-13H,3-8H2,1-2H3;2*2-7H,1H3,(H,11,12)
InChIKeyAFDLXJOBOCFHAE-UHFFFAOYSA-N
XLogP4.69
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bisphenol A diglycidyl ether dimethacrylate
CID 15284
Bisphenol A diglycidyl ether diacrylate
CID 92212
(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
CID 11149906
Verimol B
CID 45360335
Verimol A
CID 45360336
Glyceryl 1,3-diferulate
CID 14135369
[2-Hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 67283061
ethyl (2E,4Z,6E)-7-(3,4-dimethoxyphenyl)-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-hydroxyhepta-2,4,6-trienoate
CID 54719278
2,3-Bis(4-methoxyphenyl)prop-2-enoic acid
CID 98135
4,4'-Dimethoxyvulpinic acid
CID 54718139
Coniferyl ferulate
CID 6441913
Pinastric acid
CID 54679633

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)?
The IUPAC name of 2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid) (CID 66660641) is 2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid).
What is the SMILES notation for 2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)?
The canonical SMILES for 2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid) is CCCCC(CC)C(=O)OCC(O)CO.COc1ccc(C=CC(=O)O)cc1.COc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)?
The InChIKey is AFDLXJOBOCFHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4.2C10H10O3/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12;2*1-13-9-5-2-8(3-6-9)4-7-10(11)12/h9-10,12-13H,3-8H2,1-2H3;2*2-7H,1H3,(H,11,12).
What are the key properties of 2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)?
2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid) has a molecular weight of 574.67 g/mol, XLogP of 4.69, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid) is sourced from PubChem (CID 66660641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).