(E)-but-2-enedioic acid;2-phenoxybutanoic acid

C14H16O7 — CID 162331423

IUPAC(E)-but-2-enedioic acid;2-phenoxybutanoic acid
SMILESCCC(Oc1ccccc1)C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H12O3.C4H4O4/c1-2-9(10(11)12)13-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h3-7,9H,2H2,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMSHVIDKDGWQZQU-WLHGVMLRSA-N
MW296.28 g/mol
LogP1.64
Rot. Bonds6

About (E)-but-2-enedioic acid;2-phenoxybutanoic acid

(E)-but-2-enedioic acid;2-phenoxybutanoic acid (PubChem CID 162331423) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-phenoxybutanoic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-phenoxybutanoic acid
PubChem CID162331423
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name(E)-but-2-enedioic acid;2-phenoxybutanoic acid
SMILESCCC(Oc1ccccc1)C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H12O3.C4H4O4/c1-2-9(10(11)12)13-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h3-7,9H,2H2,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMSHVIDKDGWQZQU-WLHGVMLRSA-N
XLogP1.64
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decanedioic acid;2-phenoxybutanoic acid
CID 69302201
2-(3-methylphenoxy)butanoic acid
CID 4778922
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-pyridin-3-yloxybutanoic acid
CID 18796174
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine
CID 3084253
3-[(1R)-1-carboxypropoxy]benzoic acid
CID 73424719
(2S)-2-phenoxy-N,N-bis(prop-2-enyl)butanamide
CID 40579720
2-[[6-(2-carboxyethenyl)-3-pyridinyl]oxy]butanoic acid
CID 79800408
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxyhexanoic acid
CID 71401043
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-phenoxybutanoic acid?
The IUPAC name of (E)-but-2-enedioic acid;2-phenoxybutanoic acid (CID 162331423) is (E)-but-2-enedioic acid;2-phenoxybutanoic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;2-phenoxybutanoic acid?
The canonical SMILES for (E)-but-2-enedioic acid;2-phenoxybutanoic acid is CCC(Oc1ccccc1)C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-phenoxybutanoic acid?
The InChIKey is MSHVIDKDGWQZQU-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H12O3.C4H4O4/c1-2-9(10(11)12)13-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h3-7,9H,2H2,1H3,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-phenoxybutanoic acid?
(E)-but-2-enedioic acid;2-phenoxybutanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-phenoxybutanoic acid is sourced from PubChem (CID 162331423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).