4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid

C14H14O5 — CID 70445010

IUPAC4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
SMILESC=CCOc1cc(OC(=O)C(=C)C)ccc1C(=O)O
InChIInChI=1S/C14H14O5/c1-4-7-18-12-8-10(19-14(17)9(2)3)5-6-11(12)13(15)16/h4-6,8H,1-2,7H2,3H3,(H,15,16)
InChIKeySJANCVHGYWCCMS-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.43
Rot. Bonds6

About 4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid

4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid (PubChem CID 70445010) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
PubChem CID70445010
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid
SMILESC=CCOc1cc(OC(=O)C(=C)C)ccc1C(=O)O
InChIInChI=1S/C14H14O5/c1-4-7-18-12-8-10(19-14(17)9(2)3)5-6-11(12)13(15)16/h4-6,8H,1-2,7H2,3H3,(H,15,16)
InChIKeySJANCVHGYWCCMS-UHFFFAOYSA-N
XLogP2.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
[4-(2-methylprop-2-enoyloxy)phenyl] 2-prop-2-enoxybenzoate
CID 18368742
4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
CID 154260314
4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid
CID 58818400
[4-(2-methylprop-2-enoyloxy)phenyl] 2-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)benzoate
CID 118907446
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 146222732
bis(4-methoxy-2-prop-2-enoxyphenyl)methanone
CID 134843871
4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid
CID 60693202
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
CID 118071852

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid (CID 70445010) is 4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid is C=CCOc1cc(OC(=O)C(=C)C)ccc1C(=O)O.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid?
The InChIKey is SJANCVHGYWCCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-4-7-18-12-8-10(19-14(17)9(2)3)5-6-11(12)13(15)16/h4-6,8H,1-2,7H2,3H3,(H,15,16).
What are the key properties of 4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid?
4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid has a molecular weight of 262.26 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)-2-prop-2-enoxybenzoic acid is sourced from PubChem (CID 70445010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).