2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid

C14H14O6 — CID 159353007

IUPAC2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid
SMILESC=C(C)C(=O)Oc1c(C(=O)O)ccc(C(=O)O)c1CC
InChIInChI=1S/C14H14O6/c1-4-8-9(12(15)16)5-6-10(13(17)18)11(8)20-14(19)7(2)3/h5-6H,2,4H2,1,3H3,(H,15,16)(H,17,18)
InChIKeyLHOJKVCPJYNFPT-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.13
Rot. Bonds5

About 2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid

2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid (PubChem CID 159353007) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid.

Molecular Properties

Compound Name2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid
PubChem CID159353007
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid
SMILESC=C(C)C(=O)Oc1c(C(=O)O)ccc(C(=O)O)c1CC
InChIInChI=1S/C14H14O6/c1-4-8-9(12(15)16)5-6-10(13(17)18)11(8)20-14(19)7(2)3/h5-6H,2,4H2,1,3H3,(H,15,16)(H,17,18)
InChIKeyLHOJKVCPJYNFPT-UHFFFAOYSA-N
XLogP2.13
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10-ethylanthracen-9-yl) 2-methylprop-2-enoate
CID 123636000
3-(3-hydroxypropoxy)-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 67925075
4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid
CID 150668203
3-ethyl-4-(2-methylprop-2-enoyl)phthalic acid
CID 141386478
2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171
5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 22095550
[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
1-ethylnaphthalene-2-carboxylic acid
CID 22762218
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974
(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate
CID 164546738

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid?
The IUPAC name of 2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid (CID 159353007) is 2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid.
What is the SMILES notation for 2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid?
The canonical SMILES for 2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid is C=C(C)C(=O)Oc1c(C(=O)O)ccc(C(=O)O)c1CC.
What is the InChIKey of 2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid?
The InChIKey is LHOJKVCPJYNFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-4-8-9(12(15)16)5-6-10(13(17)18)11(8)20-14(19)7(2)3/h5-6H,2,4H2,1,3H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid?
2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid has a molecular weight of 278.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-methylprop-2-enoyloxy)terephthalic acid is sourced from PubChem (CID 159353007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).