2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid

C16H16O7 — CID 70465567

IUPAC2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid
SMILESC=CC(=O)OCCCc1c(OC(=O)C=C)ccc(C(=O)O)c1O
InChIInChI=1S/C16H16O7/c1-3-13(17)22-9-5-6-10-12(23-14(18)4-2)8-7-11(15(10)19)16(20)21/h3-4,7-8,19H,1-2,5-6,9H2,(H,20,21)
InChIKeyPLQAJZXFZSKFKU-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.84
Rot. Bonds8

About 2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid

2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid (PubChem CID 70465567) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid
PubChem CID70465567
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid
SMILESC=CC(=O)OCCCc1c(OC(=O)C=C)ccc(C(=O)O)c1O
InChIInChI=1S/C16H16O7/c1-3-13(17)22-9-5-6-10-12(23-14(18)4-2)8-7-11(15(10)19)16(20)21/h3-4,7-8,19H,1-2,5-6,9H2,(H,20,21)
InChIKeyPLQAJZXFZSKFKU-UHFFFAOYSA-N
XLogP1.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid
CID 140978667
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
5-amino-2-prop-2-enoyloxybenzoic acid
CID 69379168
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl prop-2-enoate
CID 141065793
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
4-[4-hydroxy-2-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate
CID 121338867
3-(3,4-dimethoxyphenyl)propyl prop-2-enoate
CID 67718834
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
3-(4-ethenylphenyl)propyl prop-2-enoate
CID 163299713
3-[4-[3-carboxy-2-methyl-6-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]-3-methoxyphenyl]-2-methyl-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 89253382
2-(4-hydroxyphenyl)-4-(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 67066904

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid?
The IUPAC name of 2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid (CID 70465567) is 2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid is C=CC(=O)OCCCc1c(OC(=O)C=C)ccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid?
The InChIKey is PLQAJZXFZSKFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-3-13(17)22-9-5-6-10-12(23-14(18)4-2)8-7-11(15(10)19)16(20)21/h3-4,7-8,19H,1-2,5-6,9H2,(H,20,21).
What are the key properties of 2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid?
2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid has a molecular weight of 320.30 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-prop-2-enoyloxy-3-(3-prop-2-enoyloxypropyl)benzoic acid is sourced from PubChem (CID 70465567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).