(E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid

C26H30O14S — CID 159103772

IUPAC(E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid
SMILESCCCC(=O)Oc1ccc(/C=C/C(=O)O)cc1OC(=O)CCC.O=C(O)/C=C/c1ccc(O)c(O)c1.O=S(=O)(O)O
InChIInChI=1S/C17H20O6.C9H8O4.H2O4S/c1-3-5-16(20)22-13-9-7-12(8-10-15(18)19)11-14(13)23-17(21)6-4-2;10-7-3-1-6(5-8(7)11)2-4-9(12)13;1-5(2,3)4/h7-11H,3-6H2,1-2H3,(H,18,19);1-5,10-11H,(H,12,13);(H2,1,2,3,4)/b10-8+;4-2+;
InChIKeyBTHXLNHXIMCFFA-APXCSSAQSA-N
MW598.58 g/mol
LogP3.74
Rot. Bonds10

About (E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid

(E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid (PubChem CID 159103772) has the molecular formula C26H30O14S and a molecular weight of 598.58 g/mol. Its IUPAC name is (E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid.

Molecular Properties

Compound Name(E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid
PubChem CID159103772
Molecular FormulaC26H30O14S
Molecular Weight598.58 g/mol
Exact Mass598.14
IUPAC Name(E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid
SMILESCCCC(=O)Oc1ccc(/C=C/C(=O)O)cc1OC(=O)CCC.O=C(O)/C=C/c1ccc(O)c(O)c1.O=S(=O)(O)O
InChIInChI=1S/C17H20O6.C9H8O4.H2O4S/c1-3-5-16(20)22-13-9-7-12(8-10-15(18)19)11-14(13)23-17(21)6-4-2;10-7-3-1-6(5-8(7)11)2-4-9(12)13;1-5(2,3)4/h7-11H,3-6H2,1-2H3,(H,18,19);1-5,10-11H,(H,12,13);(H2,1,2,3,4)/b10-8+;4-2+;
InChIKeyBTHXLNHXIMCFFA-APXCSSAQSA-N
XLogP3.74
TPSA242.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 53.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
[2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate
CID 56847146
[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate
CID 56847145
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-methoxyphenyl]prop-2-enoic acid
CID 102317579
sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate
CID 169435793
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid?
The IUPAC name of (E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid (CID 159103772) is (E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid.
What is the SMILES notation for (E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid?
The canonical SMILES for (E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid is CCCC(=O)Oc1ccc(/C=C/C(=O)O)cc1OC(=O)CCC.O=C(O)/C=C/c1ccc(O)c(O)c1.O=S(=O)(O)O.
What is the InChIKey of (E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid?
The InChIKey is BTHXLNHXIMCFFA-APXCSSAQSA-N. The full InChI is InChI=1S/C17H20O6.C9H8O4.H2O4S/c1-3-5-16(20)22-13-9-7-12(8-10-15(18)19)11-14(13)23-17(21)6-4-2;10-7-3-1-6(5-8(7)11)2-4-9(12)13;1-5(2,3)4/h7-11H,3-6H2,1-2H3,(H,18,19);1-5,10-11H,(H,12,13);(H2,1,2,3,4)/b10-8+;4-2+;.
What are the key properties of (E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid?
(E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid has a molecular weight of 598.58 g/mol, XLogP of 3.74, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-di(butanoyloxy)phenyl]prop-2-enoic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;sulfuric acid is sourced from PubChem (CID 159103772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).