(2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane

C24H30O6 — CID 171625530

IUPAC(2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane
SMILESC=C(OC(C(=O)O)[C@H](OC(=C)c1ccccc1)C(=O)O)c1ccccc1.CC.CC
InChIInChI=1S/C20H18O6.2C2H6/c1-13(15-9-5-3-6-10-15)25-17(19(21)22)18(20(23)24)26-14(2)16-11-7-4-8-12-16;2*1-2/h3-12,17-18H,1-2H2,(H,21,22)(H,23,24);2*1-2H3/t17-,18?;;/m0../s1
InChIKeyBOKGTFPQXSAHPA-SEFHDJSNSA-N
MW414.50 g/mol
LogP5.32
Rot. Bonds9

About (2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane

(2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane (PubChem CID 171625530) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane.

Molecular Properties

Compound Name(2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane
PubChem CID171625530
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane
SMILESC=C(OC(C(=O)O)[C@H](OC(=C)c1ccccc1)C(=O)O)c1ccccc1.CC.CC
InChIInChI=1S/C20H18O6.2C2H6/c1-13(15-9-5-3-6-10-15)25-17(19(21)22)18(20(23)24)26-14(2)16-11-7-4-8-12-16;2*1-2/h3-12,17-18H,1-2H2,(H,21,22)(H,23,24);2*1-2H3/t17-,18?;;/m0../s1
InChIKeyBOKGTFPQXSAHPA-SEFHDJSNSA-N
XLogP5.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
2-benzoyloxy-3-methylbut-3-enoic acid
CID 10922026
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
ethane;2-phenylprop-2-enoic acid
CID 142472843
1-dimethylphosphoryloxyethenylbenzene
CID 12869457
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
benzoic acid;ethane;ethene
CID 143334069
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane?
The IUPAC name of (2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane (CID 171625530) is (2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane.
What is the SMILES notation for (2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane?
The canonical SMILES for (2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane is C=C(OC(C(=O)O)[C@H](OC(=C)c1ccccc1)C(=O)O)c1ccccc1.CC.CC.
What is the InChIKey of (2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane?
The InChIKey is BOKGTFPQXSAHPA-SEFHDJSNSA-N. The full InChI is InChI=1S/C20H18O6.2C2H6/c1-13(15-9-5-3-6-10-15)25-17(19(21)22)18(20(23)24)26-14(2)16-11-7-4-8-12-16;2*1-2/h3-12,17-18H,1-2H2,(H,21,22)(H,23,24);2*1-2H3/t17-,18?;;/m0../s1.
What are the key properties of (2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane?
(2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane has a molecular weight of 414.50 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-bis(1-phenylethenoxy)butanedioic acid;ethane is sourced from PubChem (CID 171625530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).