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

C10H14O5 — CID 71405308

IUPAC3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid
SMILESC=C(COCC(=C)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H14O5/c1-7(3-9(11)12)5-15-6-8(2)4-10(13)14/h1-6H2,(H,11,12)(H,13,14)
InChIKeyGTTOHGBENKZJEL-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.06
Rot. Bonds8

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

3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid (PubChem CID 71405308) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid
PubChem CID71405308
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid
SMILESC=C(COCC(=C)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H14O5/c1-7(3-9(11)12)5-15-6-8(2)4-10(13)14/h1-6H2,(H,11,12)(H,13,14)
InChIKeyGTTOHGBENKZJEL-UHFFFAOYSA-N
XLogP1.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyprop-2-enoxy)acetic acid
CID 59294122
2-(carboxymethoxy)acetic acid;sulfane
CID 158807579
2-(carboxymethoxy)acetic acid;hydrochloride
CID 174705448
3-methylidene-5-oxopentanoic acid
CID 89425965
3-methylidenehexanoic acid
CID 13159263
2-(2-chloroprop-2-enoxy)acetic acid
CID 112692961
ethene;propanedioic acid
CID 159912302
3-(2-hydroxyprop-2-enoxy)prop-1-en-2-ol
CID 19101885
3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
CID 175368500
3-methylideneheptanoic acid
CID 13159262
4-hydroxy-3-methylidenepent-4-enoic acid
CID 89312002
propanedioic acid;terbium
CID 87785742

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid?
The IUPAC name of 3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid (CID 71405308) is 3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid.
What is the SMILES notation for 3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid?
The canonical SMILES for 3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid is C=C(COCC(=C)CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid?
The InChIKey is GTTOHGBENKZJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-7(3-9(11)12)5-15-6-8(2)4-10(13)14/h1-6H2,(H,11,12)(H,13,14).
What are the key properties of 3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid?
3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid has a molecular weight of 214.22 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethyl)prop-2-enoxymethyl]but-3-enoic acid is sourced from PubChem (CID 71405308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).