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

C21H36O5 — CID 5470618

IUPAC[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C21H36O5/c1-6-7-8-9-19(23)25-14-21(13-22)12-17(20(24)26-21)10-11-18(15(2)3)16(4)5/h10,15-16,18,22H,6-9,11-14H2,1-5H3/b17-10+
InChIKeyBWJOJZPMFILAAD-LICLKQGHSA-N
MW368.51 g/mol
LogP4.03
Rot. Bonds11

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

[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate (PubChem CID 5470618) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate
PubChem CID5470618
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C21H36O5/c1-6-7-8-9-19(23)25-14-21(13-22)12-17(20(24)26-21)10-11-18(15(2)3)16(4)5/h10,15-16,18,22H,6-9,11-14H2,1-5H3/b17-10+
InChIKeyBWJOJZPMFILAAD-LICLKQGHSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 hexanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate (CID 5470618) is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate is CCCCCC(=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 hexanoate?
The InChIKey is BWJOJZPMFILAAD-LICLKQGHSA-N. The full InChI is InChI=1S/C21H36O5/c1-6-7-8-9-19(23)25-14-21(13-22)12-17(20(24)26-21)10-11-18(15(2)3)16(4)5/h10,15-16,18,22H,6-9,11-14H2,1-5H3/b17-10+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate?
[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate has a molecular weight of 368.51 g/mol, XLogP of 4.03, 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 hexanoate is sourced from PubChem (CID 5470618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).