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

C20H34O5 — CID 10316132

IUPAC[(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIInChI=1S/C20H34O5/c1-13(2)7-8-16-10-20(11-21,25-19(16)23)12-24-18(22)9-17(14(3)4)15(5)6/h8,13-15,17,21H,7,9-12H2,1-6H3/b16-8+
InChIKeyOZBVCLQSUOXWKI-LZYBPNLTSA-N
MW354.49 g/mol
LogP3.50
Rot. Bonds9

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

[(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (PubChem CID 10316132) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
PubChem CID10316132
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIInChI=1S/C20H34O5/c1-13(2)7-8-16-10-20(11-21,25-19(16)23)12-24-18(22)9-17(14(3)4)15(5)6/h8,13-15,17,21H,7,9-12H2,1-6H3/b16-8+
InChIKeyOZBVCLQSUOXWKI-LZYBPNLTSA-N
XLogP3.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.50
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-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (CID 10316132) is [(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is CC(C)C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is OZBVCLQSUOXWKI-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H34O5/c1-13(2)7-8-16-10-20(11-21,25-19(16)23)12-24-18(22)9-17(14(3)4)15(5)6/h8,13-15,17,21H,7,9-12H2,1-6H3/b16-8+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
[(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 354.49 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 10316132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).