2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid

C22H34O8 — CID 68761870

IUPAC2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid
SMILESCCCCC(CC)(CC(O)CO)C(=O)O.COC(C(=O)O)=C(OC)c1ccccc1
InChIInChI=1S/C11H12O4.C11H22O4/c1-14-9(10(15-2)11(12)13)8-6-4-3-5-7-8;1-3-5-6-11(4-2,10(14)15)7-9(13)8-12/h3-7H,1-2H3,(H,12,13);9,12-13H,3-8H2,1-2H3,(H,14,15)
InChIKeyHSMMDRNFKHECNY-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.13
Rot. Bonds12

About 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid

2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid (PubChem CID 68761870) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid
PubChem CID68761870
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid
SMILESCCCCC(CC)(CC(O)CO)C(=O)O.COC(C(=O)O)=C(OC)c1ccccc1
InChIInChI=1S/C11H12O4.C11H22O4/c1-14-9(10(15-2)11(12)13)8-6-4-3-5-7-8;1-3-5-6-11(4-2,10(14)15)7-9(13)8-12/h3-7H,1-2H3,(H,12,13);9,12-13H,3-8H2,1-2H3,(H,14,15)
InChIKeyHSMMDRNFKHECNY-UHFFFAOYSA-N
XLogP3.13
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid 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

2-butyl-6,7-dihydroxyheptanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid
CID 66822865
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
CID 90097816
2-methoxy-3-phenylundec-2-enoic acid
CID 54315676
2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
CID 23115187
methyl benzoate;propane-1,2,3-triol
CID 141209730
4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid
CID 150249445
2-methoxy-3-(2-methoxyethoxy)-3-phenylprop-2-enoic acid
CID 67569545
2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol
CID 158858996
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;indigane
CID 175172164

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid (CID 68761870) is 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid is CCCCC(CC)(CC(O)CO)C(=O)O.COC(C(=O)O)=C(OC)c1ccccc1.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid?
The InChIKey is HSMMDRNFKHECNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C11H22O4/c1-14-9(10(15-2)11(12)13)8-6-4-3-5-7-8;1-3-5-6-11(4-2,10(14)15)7-9(13)8-12/h3-7H,1-2H3,(H,12,13);9,12-13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid?
2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid has a molecular weight of 426.51 g/mol, XLogP of 3.13, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-2-ethylhexanoic acid;2,3-dimethoxy-3-phenylprop-2-enoic acid is sourced from PubChem (CID 68761870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).