(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid

C14H16O4 — CID 23164239

IUPAC(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)/C(C(=O)O)=C(/Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16O4/c1-9(2)12(14(17)18)11(13(15)16)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16)(H,17,18)/b12-11+
InChIKeyRXPCLMFIGXECHV-VAWYXSNFSA-N
MW248.28 g/mol
LogP2.35
Rot. Bonds5

About (E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid

(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid (PubChem CID 23164239) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
PubChem CID23164239
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)/C(C(=O)O)=C(/Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16O4/c1-9(2)12(14(17)18)11(13(15)16)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16)(H,17,18)/b12-11+
InChIKeyRXPCLMFIGXECHV-VAWYXSNFSA-N
XLogP2.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
CID 140911075
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
CID 66648455
CID 66648455
benzene;1-phenylpropan-2-one
CID 21430852
(Z)-2-benzyl-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 139068935
3-acetyloxy-2,4-dibenzylpent-2-enedioic acid
CID 165347484
oxalic acid;1-phenylpropan-2-ol
CID 162336088
2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937
3-methylbutyl 2-phenylacetate
CID 7600
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
1-bromoethyl 2-phenylacetate
CID 22386448
hydroxy-dioxido-(2-phenylacetyl)phosphanium
CID 136773120

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid?
The IUPAC name of (E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid (CID 23164239) is (E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid?
The canonical SMILES for (E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid is CC(C)/C(C(=O)O)=C(/Cc1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid?
The InChIKey is RXPCLMFIGXECHV-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H16O4/c1-9(2)12(14(17)18)11(13(15)16)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,16)(H,17,18)/b12-11+.
What are the key properties of (E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid?
(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid has a molecular weight of 248.28 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid is sourced from PubChem (CID 23164239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).