3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid

C26H28O9 — CID 70480131

IUPAC3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid
SMILESCC(=CCC(C)O)C(=O)O.O=C(O)C=COC=CC(=O)O.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C7H12O3.C6H6O5/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5(7(9)10)3-4-6(2)8;7-5(8)1-3-11-4-2-6(9)10/h1-10H;3,6,8H,4H2,1-2H3,(H,9,10);1-4H,(H,7,8)(H,9,10)
InChIKeyVRCHOEYYSOFYQT-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.91
Rot. Bonds9

About 3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid

3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid (PubChem CID 70480131) has the molecular formula C26H28O9 and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid
PubChem CID70480131
Molecular FormulaC26H28O9
Molecular Weight484.50 g/mol
Exact Mass484.17
IUPAC Name3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid
SMILESCC(=CCC(C)O)C(=O)O.O=C(O)C=COC=CC(=O)O.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C7H12O3.C6H6O5/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5(7(9)10)3-4-6(2)8;7-5(8)1-3-11-4-2-6(9)10/h1-10H;3,6,8H,4H2,1-2H3,(H,9,10);1-4H,(H,7,8)(H,9,10)
InChIKeyVRCHOEYYSOFYQT-UHFFFAOYSA-N
XLogP3.91
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.91
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'}

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Launch Full Analysis

Related Compounds

5-hydroxy-2-methylhex-2-enoic acid;prop-2-enoic acid
CID 157146247
butane-2,3-diol;diphenylmethanone
CID 175235923
(E)-2,5-dimethyl-6-phenylhex-2-enoic acid
CID 67879013
acetic acid;diphenylmethanone;hydrate
CID 161284686
2-methyl-4-(1-phenylethoxy)but-2-enoic acid
CID 77074877
2-hydroxypropyl 2-methyl-3-phenylprop-2-enoate
CID 175381325
2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
2-methyl-5-phenyl-5-(N-phenylanilino)pent-2-enoic acid
CID 69434874
benzene;tetrakis(diphenylmethanone);ethane;methoxymethane;tris(propan-2-one)
CID 160674424
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid?
The IUPAC name of 3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid (CID 70480131) is 3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid.
What is the SMILES notation for 3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid?
The canonical SMILES for 3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid is CC(=CCC(C)O)C(=O)O.O=C(O)C=COC=CC(=O)O.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid?
The InChIKey is VRCHOEYYSOFYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C7H12O3.C6H6O5/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5(7(9)10)3-4-6(2)8;7-5(8)1-3-11-4-2-6(9)10/h1-10H;3,6,8H,4H2,1-2H3,(H,9,10);1-4H,(H,7,8)(H,9,10).
What are the key properties of 3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid?
3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid has a molecular weight of 484.50 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethenoxy)prop-2-enoic acid;diphenylmethanone;5-hydroxy-2-methylhex-2-enoic acid is sourced from PubChem (CID 70480131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).