[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate

C13H24O5 — CID 89323925

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate
SMILESCC/C=C\CCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C13H24O5/c1-2-3-4-5-6-7-12(17)18-11-13(8-14,9-15)10-16/h3-4,14-16H,2,5-11H2,1H3/b4-3-
InChIKeyRMDOLZFUTJUAHM-ARJAWSKDSA-N
MW260.33 g/mol
LogP0.63
Rot. Bonds10

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate (PubChem CID 89323925) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate
PubChem CID89323925
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate
SMILESCC/C=C\CCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C13H24O5/c1-2-3-4-5-6-7-12(17)18-11-13(8-14,9-15)10-16/h3-4,14-16H,2,5-11H2,1H3/b4-3-
InChIKeyRMDOLZFUTJUAHM-ARJAWSKDSA-N
XLogP0.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate
CID 88969482
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
CID 54492995
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate
CID 123399232
[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate
CID 54289533
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 88748414
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate (CID 89323925) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate is CC/C=C\CCCC(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate?
The InChIKey is RMDOLZFUTJUAHM-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H24O5/c1-2-3-4-5-6-7-12(17)18-11-13(8-14,9-15)10-16/h3-4,14-16H,2,5-11H2,1H3/b4-3-.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate has a molecular weight of 260.33 g/mol, XLogP of 0.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate is sourced from PubChem (CID 89323925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).