2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate

C22H32O7 — CID 69294837

IUPAC2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate
SMILESCCCCC(CC)C(=O)c1ccccc1C(OC)=C(OC)C(=O)OCC(O)CO
InChIInChI=1S/C22H32O7/c1-5-7-10-15(6-2)19(25)17-11-8-9-12-18(17)20(27-3)21(28-4)22(26)29-14-16(24)13-23/h8-9,11-12,15-16,23-24H,5-7,10,13-14H2,1-4H3
InChIKeyLMIQHDUBVONVNC-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.94
Rot. Bonds13

About 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate

2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate (PubChem CID 69294837) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate
PubChem CID69294837
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate
SMILESCCCCC(CC)C(=O)c1ccccc1C(OC)=C(OC)C(=O)OCC(O)CO
InChIInChI=1S/C22H32O7/c1-5-7-10-15(6-2)19(25)17-11-8-9-12-18(17)20(27-3)21(28-4)22(26)29-14-16(24)13-23/h8-9,11-12,15-16,23-24H,5-7,10,13-14H2,1-4H3
InChIKeyLMIQHDUBVONVNC-UHFFFAOYSA-N
XLogP2.94
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate 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

benzoic acid;2,3-dihydroxypropyl 2-ethylhexanoate
CID 67443013
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid
CID 66822865
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2-ethyl-1-(3-fluoro-2-methoxyphenyl)hexan-1-one
CID 146008444
2,3-dihydroxypropyl 2-ethylhexanoate;bis(3-(4-methoxyphenyl)prop-2-enoic acid)
CID 66660641
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
methyl 2-(2-ethylbutanoyl)benzoate
CID 146010995
1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
CID 114970417
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate?
The IUPAC name of 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate (CID 69294837) is 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate?
The canonical SMILES for 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate is CCCCC(CC)C(=O)c1ccccc1C(OC)=C(OC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate?
The InChIKey is LMIQHDUBVONVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O7/c1-5-7-10-15(6-2)19(25)17-11-8-9-12-18(17)20(27-3)21(28-4)22(26)29-14-16(24)13-23/h8-9,11-12,15-16,23-24H,5-7,10,13-14H2,1-4H3.
What are the key properties of 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate?
2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate has a molecular weight of 408.49 g/mol, XLogP of 2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3-[2-(2-ethylhexanoyl)phenyl]-2,3-dimethoxyprop-2-enoate is sourced from PubChem (CID 69294837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).