[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate

C13H24O4 — CID 88969482

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate
SMILESCC/C=C\CCCC(=O)OCC(C)(CO)CO
InChIInChI=1S/C13H24O4/c1-3-4-5-6-7-8-12(16)17-11-13(2,9-14)10-15/h4-5,14-15H,3,6-11H2,1-2H3/b5-4-
InChIKeyXPKQTYAFCUKOMC-PLNGDYQASA-N
MW244.33 g/mol
LogP1.66
Rot. Bonds9

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate (PubChem CID 88969482) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate
PubChem CID88969482
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate
SMILESCC/C=C\CCCC(=O)OCC(C)(CO)CO
InChIInChI=1S/C13H24O4/c1-3-4-5-6-7-8-12(16)17-11-13(2,9-14)10-15/h4-5,14-15H,3,6-11H2,1-2H3/b5-4-
InChIKeyXPKQTYAFCUKOMC-PLNGDYQASA-N
XLogP1.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate
CID 89323925
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
CID 101287106
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-methylcyclopentyl]hept-5-enoate
CID 139246899
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate (CID 88969482) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate is CC/C=C\CCCC(=O)OCC(C)(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate?
The InChIKey is XPKQTYAFCUKOMC-PLNGDYQASA-N. The full InChI is InChI=1S/C13H24O4/c1-3-4-5-6-7-8-12(16)17-11-13(2,9-14)10-15/h4-5,14-15H,3,6-11H2,1-2H3/b5-4-.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate has a molecular weight of 244.33 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate is sourced from PubChem (CID 88969482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).