3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid

C12H14O8 — CID 54264281

IUPAC3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCOC(=O)C(=C)CC(=O)O
InChIInChI=1S/C12H14O8/c1-7(5-9(13)14)11(17)19-3-4-20-12(18)8(2)6-10(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKeyRFQZKJNTTXJUAM-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.13
Rot. Bonds9

About 3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid

3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid (PubChem CID 54264281) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
PubChem CID54264281
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCOC(=O)C(=C)CC(=O)O
InChIInChI=1S/C12H14O8/c1-7(5-9(13)14)11(17)19-3-4-20-12(18)8(2)6-10(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKeyRFQZKJNTTXJUAM-UHFFFAOYSA-N
XLogP0.13
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.13
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid?
The IUPAC name of 3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid (CID 54264281) is 3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid.
What is the SMILES notation for 3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid?
The canonical SMILES for 3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)OCCOC(=O)C(=C)CC(=O)O.
What is the InChIKey of 3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid?
The InChIKey is RFQZKJNTTXJUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8/c1-7(5-9(13)14)11(17)19-3-4-20-12(18)8(2)6-10(15)16/h1-6H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid?
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid has a molecular weight of 286.24 g/mol, XLogP of 0.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid is sourced from PubChem (CID 54264281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).