2-octyl-5-oxooxolane-3-carboxylic acid

C13H22O4 — CID 141157578

IUPAC2-octyl-5-oxooxolane-3-carboxylic acid
SMILESCCCCCCCCC1OC(=O)CC1C(=O)O
InChIInChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11-10(13(15)16)9-12(14)17-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyAHPUKXWCGJZWMG-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.75
Rot. Bonds8

About 2-octyl-5-oxooxolane-3-carboxylic acid

2-octyl-5-oxooxolane-3-carboxylic acid (PubChem CID 141157578) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-octyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-octyl-5-oxooxolane-3-carboxylic acid
PubChem CID141157578
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-octyl-5-oxooxolane-3-carboxylic acid
SMILESCCCCCCCCC1OC(=O)CC1C(=O)O
InChIInChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11-10(13(15)16)9-12(14)17-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyAHPUKXWCGJZWMG-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
4-dodecyloxetan-2-one
CID 90110174
5-methyl-6-nonyloxan-2-one
CID 177459233
(4R,5S)-4-methylsulfanyl-5-octyloxolan-2-one
CID 132551224
6-hexyl-5-methyloxan-2-one
CID 72789677
2-pentyloxolane-3-carboxylic acid
CID 79368786
(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
CID 101421774
butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione
CID 170769406
(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one
CID 11402416
(4S,5R)-5-heptyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 15698621
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
CID 164873701
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455

Frequently Asked Questions

What is the IUPAC name of 2-octyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 2-octyl-5-oxooxolane-3-carboxylic acid (CID 141157578) is 2-octyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 2-octyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 2-octyl-5-oxooxolane-3-carboxylic acid is CCCCCCCCC1OC(=O)CC1C(=O)O.
What is the InChIKey of 2-octyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is AHPUKXWCGJZWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-11-10(13(15)16)9-12(14)17-11/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-octyl-5-oxooxolane-3-carboxylic acid?
2-octyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 141157578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).