4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid

C11H16O7 — CID 161121292

IUPAC4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid
SMILESO=C(O)C=CCOCC(O)COCC=CC(=O)O
InChIInChI=1S/C11H16O7/c12-9(7-17-5-1-3-10(13)14)8-18-6-2-4-11(15)16/h1-4,9,12H,5-8H2,(H,13,14)(H,15,16)
InChIKeySSLOVDWRHCVXFL-UHFFFAOYSA-N
MW260.24 g/mol
LogP-0.34
Rot. Bonds10

About 4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid

4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid (PubChem CID 161121292) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid.

Molecular Properties

Compound Name4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid
PubChem CID161121292
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid
SMILESO=C(O)C=CCOCC(O)COCC=CC(=O)O
InChIInChI=1S/C11H16O7/c12-9(7-17-5-1-3-10(13)14)8-18-6-2-4-11(15)16/h1-4,9,12H,5-8H2,(H,13,14)(H,15,16)
InChIKeySSLOVDWRHCVXFL-UHFFFAOYSA-N
XLogP-0.34
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-4-(fluoromethoxy)but-2-enoic acid
CID 140934870
4-hydroperoxybut-2-enoic acid
CID 54116733
(5S)-5,6-dihydroxyhex-2-enoic acid
CID 56608082
hepta-2,5-dienedioic acid
CID 74058962
(E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid
CID 82786841
(E)-4-(1,1,2,2-tetrafluoroethoxy)but-2-enoic acid
CID 162455178
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
1-decoxy-3-[(Z)-4-(3-decoxy-2-hydroxypropoxy)but-2-enoxy]propan-2-ol
CID 101028718
4-[amino(hydroxy)phosphinothioyl]oxybut-2-enoic acid
CID 173247220
(Z)-but-2-enedioic acid;manganese
CID 87121555
(Z)-4-[2-hydroxy-3-[(Z)-4-oxobut-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 89216787

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid?
The IUPAC name of 4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid (CID 161121292) is 4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid.
What is the SMILES notation for 4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid?
The canonical SMILES for 4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid is O=C(O)C=CCOCC(O)COCC=CC(=O)O.
What is the InChIKey of 4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid?
The InChIKey is SSLOVDWRHCVXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c12-9(7-17-5-1-3-10(13)14)8-18-6-2-4-11(15)16/h1-4,9,12H,5-8H2,(H,13,14)(H,15,16).
What are the key properties of 4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid?
4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid has a molecular weight of 260.24 g/mol, XLogP of -0.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-carboxyprop-2-enoxy)-2-hydroxypropoxy]but-2-enoic acid is sourced from PubChem (CID 161121292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).