3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid

C23H30O7 — CID 90655994

IUPAC3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid
SMILESCC(C)C(CC(=O)OCC1(CO)C/C(=C\c2cccc(C(=O)O)c2)C(=O)O1)C(C)C
InChIInChI=1S/C23H30O7/c1-14(2)19(15(3)4)10-20(25)29-13-23(12-24)11-18(22(28)30-23)9-16-6-5-7-17(8-16)21(26)27/h5-9,14-15,19,24H,10-13H2,1-4H3,(H,26,27)/b18-9+
InChIKeyCXSAOTQLUFRHRE-GIJQJNRQSA-N
MW418.49 g/mol
LogP3.31
Rot. Bonds9

About 3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid

3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid (PubChem CID 90655994) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid
PubChem CID90655994
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid
SMILESCC(C)C(CC(=O)OCC1(CO)C/C(=C\c2cccc(C(=O)O)c2)C(=O)O1)C(C)C
InChIInChI=1S/C23H30O7/c1-14(2)19(15(3)4)10-20(25)29-13-23(12-24)11-18(22(28)30-23)9-16-6-5-7-17(8-16)21(26)27/h5-9,14-15,19,24H,10-13H2,1-4H3,(H,26,27)/b18-9+
InChIKeyCXSAOTQLUFRHRE-GIJQJNRQSA-N
XLogP3.31
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid?
The IUPAC name of 3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid (CID 90655994) is 3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid?
The canonical SMILES for 3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid is CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2cccc(C(=O)O)c2)C(=O)O1)C(C)C.
What is the InChIKey of 3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid?
The InChIKey is CXSAOTQLUFRHRE-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H30O7/c1-14(2)19(15(3)4)10-20(25)29-13-23(12-24)11-18(22(28)30-23)9-16-6-5-7-17(8-16)21(26)27/h5-9,14-15,19,24H,10-13H2,1-4H3,(H,26,27)/b18-9+.
What are the key properties of 3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid?
3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid has a molecular weight of 418.49 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[5-(hydroxymethyl)-5-[(4-methyl-3-propan-2-ylpentanoyl)oxymethyl]-2-oxooxolan-3-ylidene]methyl]benzoic acid is sourced from PubChem (CID 90655994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).