[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate

C17H14O6 — CID 156522744

IUPAC[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
SMILESC=C(C)C(=O)Oc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H14O6/c1-10(2)16(20)22-12-4-6-13(7-5-12)23-17(21)11-3-8-14(18)15(19)9-11/h3-9,18-19H,1H2,2H3
InChIKeyPTTKOZXFKQAODY-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.80
Rot. Bonds4

About [4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate

[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate (PubChem CID 156522744) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
PubChem CID156522744
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
SMILESC=C(C)C(=O)Oc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H14O6/c1-10(2)16(20)22-12-4-6-13(7-5-12)23-17(21)11-3-8-14(18)15(19)9-11/h3-9,18-19H,1H2,2H3
InChIKeyPTTKOZXFKQAODY-UHFFFAOYSA-N
XLogP2.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 139746465
[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
CID 122595867
1-O-[4-[2-methyl-3-(2-methylprop-2-enoyloxy)butan-2-yl]phenyl] 4-O-[4-(2-methylprop-2-enoyloxy)phenyl] benzene-1,4-dicarboxylate
CID 155628390
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964
[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate
CID 126523851
[2-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350326
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate?
The IUPAC name of [4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate (CID 156522744) is [4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate.
What is the SMILES notation for [4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate?
The canonical SMILES for [4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate is C=C(C)C(=O)Oc1ccc(OC(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of [4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate?
The InChIKey is PTTKOZXFKQAODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-10(2)16(20)22-12-4-6-13(7-5-12)23-17(21)11-3-8-14(18)15(19)9-11/h3-9,18-19H,1H2,2H3.
What are the key properties of [4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate?
[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate has a molecular weight of 314.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate is sourced from PubChem (CID 156522744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).