[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate

C24H42O5 — CID 11589633

IUPAC[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(CO)CC/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIInChI=1S/C24H42O5/c1-6-7-8-9-22(26)28-17-24(16-25)13-12-21(23(27)29-24)11-10-20(14-18(2)3)15-19(4)5/h11,18-20,25H,6-10,12-17H2,1-5H3/b21-11+
InChIKeySOHYAFLNBBMJIR-SRZZPIQSSA-N
MW410.60 g/mol
LogP5.20
Rot. Bonds13

About [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate

[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate (PubChem CID 11589633) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate
PubChem CID11589633
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(CO)CC/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIInChI=1S/C24H42O5/c1-6-7-8-9-22(26)28-17-24(16-25)13-12-21(23(27)29-24)11-10-20(14-18(2)3)15-19(4)5/h11,18-20,25H,6-10,12-17H2,1-5H3/b21-11+
InChIKeySOHYAFLNBBMJIR-SRZZPIQSSA-N
XLogP5.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.20
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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Related Compounds

Flexibilide
CID 5458571
[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methylbutanoate
CID 44425745
(1R,4E,8E,12S,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
CID 155532095
(1S,4R,6R,9Z,13R,14S)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo(12.3.1.04,6)octadec-9-en-16-one
CID 6438436
5-hexanoyloxymethyl-5-hydroxymethyl-3-[(E)-3-isobutyl-5-methylhexylidene]tetrahydro-2-furanone
CID 11516803
5-hexanoyloxymethyl-5-hydroxymethyl-3-[(Z)-3-isobutyl-5-methylhexylidene]tetrahydro-2-furanone
CID 11531366
5-hydroxymethyl-3-[(Z)-3-isobutyl-5-methylhexylidene]-5-(3-isobutyl-5-methyl-hexanoyloxymethyl)tetrahydro-2-furanone
CID 11626874
6-hydroxymethyl-3-[(E)-3-isobutyl-5-methylhexylidene]-6-octanoyloxymethyl-tetrahydro-2-pyranone
CID 11676514
6-hydroxymethyl-3-[(Z)-3-isobutyl-5-methylhexylidene]-6-pivaloyloxymethyl-tetrahydro-2-pyranone
CID 11710989
6-hydroxymethyl-3-[(E)-3-isobutyl-5-methylhexylidene]-6-pivaloyloxymethyl-tetrahydro-2-pyranone
CID 11710990
[(4Z)-2-(hydroxymethyl)-4-(3-methylbutylidene)-5-oxooxolan-2-yl]methyl 5-methyl-3-(2-methylpropyl)hexanoate
CID 44425746
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-ethylhexanoate
CID 44562009

Frequently Asked Questions

What is the IUPAC name of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate?
The IUPAC name of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate (CID 11589633) is [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate.
What is the SMILES notation for [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate?
The canonical SMILES for [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate is CCCCCC(=O)OCC1(CO)CC/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1.
What is the InChIKey of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate?
The InChIKey is SOHYAFLNBBMJIR-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H42O5/c1-6-7-8-9-22(26)28-17-24(16-25)13-12-21(23(27)29-24)11-10-20(14-18(2)3)15-19(4)5/h11,18-20,25H,6-10,12-17H2,1-5H3/b21-11+.
What are the key properties of [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate?
[(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate has a molecular weight of 410.60 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2-(hydroxymethyl)-5-[5-methyl-3-(2-methylpropyl)hexylidene]-6-oxooxan-2-yl]methyl hexanoate is sourced from PubChem (CID 11589633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).