[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate

C13H24O6 — CID 54054566

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate
SMILESO=CCCCCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C13H24O6/c14-7-5-3-1-2-4-6-12(18)19-11-13(8-15,9-16)10-17/h7,15-17H,1-6,8-11H2
InChIKeyLVIRCBHHRBYQIK-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.03
Rot. Bonds12

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate (PubChem CID 54054566) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate
PubChem CID54054566
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate
SMILESO=CCCCCCCC(=O)OCC(CO)(CO)CO
InChIInChI=1S/C13H24O6/c14-7-5-3-1-2-4-6-12(18)19-11-13(8-15,9-16)10-17/h7,15-17H,1-6,8-11H2
InChIKeyLVIRCBHHRBYQIK-UHFFFAOYSA-N
XLogP0.03
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[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
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
CID 175923168
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate
CID 123399232
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
CID 54492995
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate (CID 54054566) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate is O=CCCCCCCC(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate?
The InChIKey is LVIRCBHHRBYQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c14-7-5-3-1-2-4-6-12(18)19-11-13(8-15,9-16)10-17/h7,15-17H,1-6,8-11H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate has a molecular weight of 276.33 g/mol, XLogP of 0.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate is sourced from PubChem (CID 54054566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).