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

C19H32O5 — CID 6520132

IUPAC[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C19H32O5/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/h8,13-14,16,20H,6-7,9-12H2,1-5H3/b15-8+
InChIKeySHABOUXXWAZWRG-OVCLIPMQSA-N
MW340.46 g/mol
LogP3.25
Rot. Bonds9

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

[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate (PubChem CID 6520132) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate
PubChem CID6520132
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate
SMILESCCCC(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C19H32O5/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/h8,13-14,16,20H,6-7,9-12H2,1-5H3/b15-8+
InChIKeySHABOUXXWAZWRG-OVCLIPMQSA-N
XLogP3.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.25
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 butanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate (CID 6520132) is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate is CCCC(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate?
The InChIKey is SHABOUXXWAZWRG-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H32O5/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/h8,13-14,16,20H,6-7,9-12H2,1-5H3/b15-8+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate?
[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate has a molecular weight of 340.46 g/mol, XLogP of 3.25, 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-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate is sourced from PubChem (CID 6520132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).