(E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione

C14H19NO4 — CID 67428325

IUPAC(E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC/C=C(\C)C(=O)O.O=C1NC(=O)C2=C1CCCC2
InChIInChI=1S/C8H9NO2.C6H10O2/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-3-4-5(2)6(7)8/h1-4H2,(H,9,10,11);4H,3H2,1-2H3,(H,7,8)/b;5-4+
InChIKeyMUHFYIPVRFWKFO-RCKHEGBHSA-N
MW265.31 g/mol
LogP1.94
Rot. Bonds2

About (E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione

(E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 67428325) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID67428325
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC/C=C(\C)C(=O)O.O=C1NC(=O)C2=C1CCCC2
InChIInChI=1S/C8H9NO2.C6H10O2/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-3-4-5(2)6(7)8/h1-4H2,(H,9,10,11);4H,3H2,1-2H3,(H,7,8)/b;5-4+
InChIKeyMUHFYIPVRFWKFO-RCKHEGBHSA-N
XLogP1.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of (E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione (CID 67428325) is (E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione is CC/C=C(\C)C(=O)O.O=C1NC(=O)C2=C1CCCC2.
What is the InChIKey of (E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is MUHFYIPVRFWKFO-RCKHEGBHSA-N. The full InChI is InChI=1S/C8H9NO2.C6H10O2/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-3-4-5(2)6(7)8/h1-4H2,(H,9,10,11);4H,3H2,1-2H3,(H,7,8)/b;5-4+.
What are the key properties of (E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione?
(E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 265.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylpent-2-enoic acid;4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67428325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).