prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate

C13H16O7 — CID 174655836

IUPACprop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
SMILESC=CC(=O)O.CCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H12O5.C3H4O2/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6;1-2-3(4)5/h4-5,11-13H,2-3H2,1H3;2H,1H2,(H,4,5)
InChIKeyNMRSOSGUZINVPC-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.63
Rot. Bonds4

About prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate

prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate (PubChem CID 174655836) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Nameprop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
PubChem CID174655836
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Nameprop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
SMILESC=CC(=O)O.CCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H12O5.C3H4O2/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6;1-2-3(4)5/h4-5,11-13H,2-3H2,1H3;2H,1H2,(H,4,5)
InChIKeyNMRSOSGUZINVPC-UHFFFAOYSA-N
XLogP1.63
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

propyl 3,4,5-trihydroxybenzoate
CID 4947
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
CID 87294959
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
methanol;prop-2-enoic acid;propyl benzoate
CID 141098726
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
ethane;propyl 3,5-di(prop-2-enoyloxy)benzoate
CID 155571960
tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid
CID 175712674
phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate
CID 159338069
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate?
The IUPAC name of prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate (CID 174655836) is prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate is C=CC(=O)O.CCCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate?
The InChIKey is NMRSOSGUZINVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5.C3H4O2/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6;1-2-3(4)5/h4-5,11-13H,2-3H2,1H3;2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate?
prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate has a molecular weight of 284.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 174655836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).