[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate

C19H30O5 — CID 10640765

IUPAC[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OCC1(CO)C/C(=C\C=C(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C19H30O5/c1-6-7-17(21)23-12-19(11-20)10-15(18(22)24-19)8-9-16(13(2)3)14(4)5/h8-9,13-14,20H,6-7,10-12H2,1-5H3/b15-8+
InChIKeyXYBPGFSVLQRAHV-OVCLIPMQSA-N
MW338.44 g/mol
LogP3.17
Rot. Bonds8

About [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate

[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate (PubChem CID 10640765) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate
PubChem CID10640765
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OCC1(CO)C/C(=C\C=C(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C19H30O5/c1-6-7-17(21)23-12-19(11-20)10-15(18(22)24-19)8-9-16(13(2)3)14(4)5/h8-9,13-14,20H,6-7,10-12H2,1-5H3/b15-8+
InChIKeyXYBPGFSVLQRAHV-OVCLIPMQSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.17
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-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate (CID 10640765) is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate is CCCC(=O)OCC1(CO)C/C(=C\C=C(C(C)C)C(C)C)C(=O)O1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate?
The InChIKey is XYBPGFSVLQRAHV-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H30O5/c1-6-7-17(21)23-12-19(11-20)10-15(18(22)24-19)8-9-16(13(2)3)14(4)5/h8-9,13-14,20H,6-7,10-12H2,1-5H3/b15-8+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate?
[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate has a molecular weight of 338.44 g/mol, XLogP of 3.17, 8 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-ylpent-2-enylidene)-5-oxooxolan-2-yl]methyl butanoate is sourced from PubChem (CID 10640765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).