11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid

C15H26O5 — CID 15165647

IUPAC11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid
SMILESO=C(O)CCCCCCCCCC[C@H]1OC(=O)[C@@H]1CO
InChIInChI=1S/C15H26O5/c16-11-12-13(20-15(12)19)9-7-5-3-1-2-4-6-8-10-14(17)18/h12-13,16H,1-11H2,(H,17,18)/t12-,13-/m1/s1
InChIKeyOOTQVYGCLLONGQ-CHWSQXEVSA-N
MW286.37 g/mol
LogP2.51
Rot. Bonds12

About 11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid

11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid (PubChem CID 15165647) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid.

Molecular Properties

Compound Name11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid
PubChem CID15165647
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid
SMILESO=C(O)CCCCCCCCCC[C@H]1OC(=O)[C@@H]1CO
InChIInChI=1S/C15H26O5/c16-11-12-13(20-15(12)19)9-7-5-3-1-2-4-6-8-10-14(17)18/h12-13,16H,1-11H2,(H,17,18)/t12-,13-/m1/s1
InChIKeyOOTQVYGCLLONGQ-CHWSQXEVSA-N
XLogP2.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid
CID 163126121
2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 146682621
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octanoic acid
CID 67575682
10-(3-methyloxiran-2-yl)decanoic acid
CID 141449209
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
(2E,4E)-11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid
CID 10471501
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
8-[2-(hydroxymethyl)-5-oxocyclopent-3-en-1-yl]octanoic acid
CID 57140099
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610

Frequently Asked Questions

What is the IUPAC name of 11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid?
The IUPAC name of 11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid (CID 15165647) is 11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid.
What is the SMILES notation for 11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid?
The canonical SMILES for 11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid is O=C(O)CCCCCCCCCC[C@H]1OC(=O)[C@@H]1CO.
What is the InChIKey of 11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid?
The InChIKey is OOTQVYGCLLONGQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H26O5/c16-11-12-13(20-15(12)19)9-7-5-3-1-2-4-6-8-10-14(17)18/h12-13,16H,1-11H2,(H,17,18)/t12-,13-/m1/s1.
What are the key properties of 11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid?
11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid has a molecular weight of 286.37 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid is sourced from PubChem (CID 15165647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).