4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid

C16H18O7 — CID 150668203

IUPAC4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid
SMILESC=C(C)C(=O)Oc1cc(C(=O)O)c(C(=O)O)c(CCO)c1CC
InChIInChI=1S/C16H18O7/c1-4-9-10(5-6-17)13(15(20)21)11(14(18)19)7-12(9)23-16(22)8(2)3/h7,17H,2,4-6H2,1,3H3,(H,18,19)(H,20,21)
InChIKeyJFIAPHNGXJUTTC-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.66
Rot. Bonds7

About 4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid

4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid (PubChem CID 150668203) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid.

Molecular Properties

Compound Name4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid
PubChem CID150668203
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid
SMILESC=C(C)C(=O)Oc1cc(C(=O)O)c(C(=O)O)c(CCO)c1CC
InChIInChI=1S/C16H18O7/c1-4-9-10(5-6-17)13(15(20)21)11(14(18)19)7-12(9)23-16(22)8(2)3/h7,17H,2,4-6H2,1,3H3,(H,18,19)(H,20,21)
InChIKeyJFIAPHNGXJUTTC-UHFFFAOYSA-N
XLogP1.66
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid?
The IUPAC name of 4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid (CID 150668203) is 4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid.
What is the SMILES notation for 4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid?
The canonical SMILES for 4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid is C=C(C)C(=O)Oc1cc(C(=O)O)c(C(=O)O)c(CCO)c1CC.
What is the InChIKey of 4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid?
The InChIKey is JFIAPHNGXJUTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-4-9-10(5-6-17)13(15(20)21)11(14(18)19)7-12(9)23-16(22)8(2)3/h7,17H,2,4-6H2,1,3H3,(H,18,19)(H,20,21).
What are the key properties of 4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid?
4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid has a molecular weight of 322.31 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid is sourced from PubChem (CID 150668203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).