(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid

C17H21NO5 — CID 10519658

IUPAC(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)NC2
InChIInChI=1S/C17H21NO5/c1-9(5-7-13(19)20)4-6-11-15(21)14-12(8-18-17(14)22)10(2)16(11)23-3/h4,21H,5-8H2,1-3H3,(H,18,22)(H,19,20)/b9-4+
InChIKeyACWCKYVRWKJSCX-RUDMXATFSA-N
MW319.36 g/mol
LogP2.31
Rot. Bonds6

About (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid (PubChem CID 10519658) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid
PubChem CID10519658
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)NC2
InChIInChI=1S/C17H21NO5/c1-9(5-7-13(19)20)4-6-11-15(21)14-12(8-18-17(14)22)10(2)16(11)23-3/h4,21H,5-8H2,1-3H3,(H,18,22)(H,19,20)/b9-4+
InChIKeyACWCKYVRWKJSCX-RUDMXATFSA-N
XLogP2.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid (CID 10519658) is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)NC2.
What is the InChIKey of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid?
The InChIKey is ACWCKYVRWKJSCX-RUDMXATFSA-N. The full InChI is InChI=1S/C17H21NO5/c1-9(5-7-13(19)20)4-6-11-15(21)14-12(8-18-17(14)22)10(2)16(11)23-3/h4,21H,5-8H2,1-3H3,(H,18,22)(H,19,20)/b9-4+.
What are the key properties of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid?
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,2-dihydroisoindol-5-yl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10519658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).