[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

C24H42O5 — CID 5470624

IUPAC[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)C(C)C
InChIInChI=1S/C24H42O5/c1-15(2)20(16(3)4)10-9-19-12-24(13-25,29-23(19)27)14-28-22(26)11-21(17(5)6)18(7)8/h9,15-18,20-21,25H,10-14H2,1-8H3/b19-9+
InChIKeyYICZBOMOCOUNSS-DJKKODMXSA-N
MW410.60 g/mol
LogP4.77
Rot. Bonds11

About [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (PubChem CID 5470624) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
PubChem CID5470624
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)C(C)C
InChIInChI=1S/C24H42O5/c1-15(2)20(16(3)4)10-9-19-12-24(13-25,29-23(19)27)14-28-22(26)11-21(17(5)6)18(7)8/h9,15-18,20-21,25H,10-14H2,1-8H3/b19-9+
InChIKeyYICZBOMOCOUNSS-DJKKODMXSA-N
XLogP4.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.77
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)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (CID 5470624) is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is CC(C)C(C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)C(C)C.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is YICZBOMOCOUNSS-DJKKODMXSA-N. The full InChI is InChI=1S/C24H42O5/c1-15(2)20(16(3)4)10-9-19-12-24(13-25,29-23(19)27)14-28-22(26)11-21(17(5)6)18(7)8/h9,15-18,20-21,25H,10-14H2,1-8H3/b19-9+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 410.60 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 5470624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).