2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid

C11H16O6 — CID 18629932

IUPAC2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid
SMILESCCCCCC1OC(=O)C1C(=O)OCC(=O)O
InChIInChI=1S/C11H16O6/c1-2-3-4-5-7-9(11(15)17-7)10(14)16-6-8(12)13/h7,9H,2-6H2,1H3,(H,12,13)
InChIKeyNIVLMSWVRXETOS-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.74
Rot. Bonds7

About 2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid

2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid (PubChem CID 18629932) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid.

Molecular Properties

Compound Name2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid
PubChem CID18629932
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid
SMILESCCCCCC1OC(=O)C1C(=O)OCC(=O)O
InChIInChI=1S/C11H16O6/c1-2-3-4-5-7-9(11(15)17-7)10(14)16-6-8(12)13/h7,9H,2-6H2,1H3,(H,12,13)
InChIKeyNIVLMSWVRXETOS-UHFFFAOYSA-N
XLogP0.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

3-tetradecanoyl-4-tridecyloxetan-2-one
CID 146344704
(2R,3S)-4-methylidene-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 10954857
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
CID 173348168
2-(2-hexyldecanoyloxy)acetic acid
CID 11659661
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid
CID 70612440
2-(2-butyloctanoyloxy)acetic acid
CID 11601324
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
CID 54236955
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid?
The IUPAC name of 2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid (CID 18629932) is 2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid.
What is the SMILES notation for 2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid?
The canonical SMILES for 2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid is CCCCCC1OC(=O)C1C(=O)OCC(=O)O.
What is the InChIKey of 2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid?
The InChIKey is NIVLMSWVRXETOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-2-3-4-5-7-9(11(15)17-7)10(14)16-6-8(12)13/h7,9H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid?
2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid has a molecular weight of 244.24 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid is sourced from PubChem (CID 18629932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).