(E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

C21H24O5 — CID 67046523

IUPAC(E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILESCCC#CCc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C21H24O5/c1-4-5-6-7-15-14(3)17-12-26-21(25)19(17)20(24)16(15)10-8-13(2)9-11-18(22)23/h8,24H,4,7,9-12H2,1-3H3,(H,22,23)/b13-8+
InChIKeyXGWKSNPTMCPAQQ-MDWZMJQESA-N
MW356.42 g/mol
LogP3.68
Rot. Bonds6

About (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

(E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (PubChem CID 67046523) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
PubChem CID67046523
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILESCCC#CCc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C21H24O5/c1-4-5-6-7-15-14(3)17-12-26-21(25)19(17)20(24)16(15)10-8-13(2)9-11-18(22)23/h8,24H,4,7,9-12H2,1-3H3,(H,22,23)/b13-8+
InChIKeyXGWKSNPTMCPAQQ-MDWZMJQESA-N
XLogP3.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67735155
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
(E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 70192012
[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid
CID 142962725
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
CID 139590660
6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one
CID 86610204
tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (CID 67046523) is (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is CCC#CCc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
The InChIKey is XGWKSNPTMCPAQQ-MDWZMJQESA-N. The full InChI is InChI=1S/C21H24O5/c1-4-5-6-7-15-14(3)17-12-26-21(25)19(17)20(24)16(15)10-8-13(2)9-11-18(22)23/h8,24H,4,7,9-12H2,1-3H3,(H,22,23)/b13-8+.
What are the key properties of (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?
(E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid has a molecular weight of 356.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 67046523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).