[(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

C24H34O5 — CID 11603769

IUPAC[(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(CC(=O)OCC1(CO)C/C(=C\CCc2ccccc2)C(=O)O1)C(C)C
InChIInChI=1S/C24H34O5/c1-17(2)21(18(3)4)13-22(26)28-16-24(15-25)14-20(23(27)29-24)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,12,17-18,21,25H,8,11,13-16H2,1-4H3/b20-12+
InChIKeyIFMWIZOXMVQJKH-UDWIEESQSA-N
MW402.53 g/mol
LogP4.09
Rot. Bonds10

About [(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

[(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (PubChem CID 11603769) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
PubChem CID11603769
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(CC(=O)OCC1(CO)C/C(=C\CCc2ccccc2)C(=O)O1)C(C)C
InChIInChI=1S/C24H34O5/c1-17(2)21(18(3)4)13-22(26)28-16-24(15-25)14-20(23(27)29-24)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,12,17-18,21,25H,8,11,13-16H2,1-4H3/b20-12+
InChIKeyIFMWIZOXMVQJKH-UDWIEESQSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (CID 11603769) is [(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is CC(C)C(CC(=O)OCC1(CO)C/C(=C\CCc2ccccc2)C(=O)O1)C(C)C.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is IFMWIZOXMVQJKH-UDWIEESQSA-N. The full InChI is InChI=1S/C24H34O5/c1-17(2)21(18(3)4)13-22(26)28-16-24(15-25)14-20(23(27)29-24)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,12,17-18,21,25H,8,11,13-16H2,1-4H3/b20-12+.
What are the key properties of [(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
[(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 402.53 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-5-oxo-4-(3-phenylpropylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 11603769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).