2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid

C24H42O6 — CID 146682621

IUPAC2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid
SMILESCC1C(=O)OC(CCCCCCCCCCCCCCCCCC(=O)O)C1C(=O)O
InChIInChI=1S/C24H42O6/c1-19-22(23(27)28)20(30-24(19)29)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-21(25)26/h19-20,22H,2-18H2,1H3,(H,25,26)(H,27,28)
InChIKeyNXYCYXZPBKGGQH-UHFFFAOYSA-N
MW426.59 g/mol
LogP5.97
Rot. Bonds19

About 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid

2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid (PubChem CID 146682621) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid
PubChem CID146682621
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid
SMILESCC1C(=O)OC(CCCCCCCCCCCCCCCCCC(=O)O)C1C(=O)O
InChIInChI=1S/C24H42O6/c1-19-22(23(27)28)20(30-24(19)29)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-21(25)26/h19-20,22H,2-18H2,1H3,(H,25,26)(H,27,28)
InChIKeyNXYCYXZPBKGGQH-UHFFFAOYSA-N
XLogP5.97
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylic acid
CID 101158454
11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]undecanoic acid
CID 15165647
(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid
CID 100992278
(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
CID 102013083
10-(3-methyloxiran-2-yl)decanoic acid
CID 141449209
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125

Frequently Asked Questions

What is the IUPAC name of 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid (CID 146682621) is 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid is CC1C(=O)OC(CCCCCCCCCCCCCCCCCC(=O)O)C1C(=O)O.
What is the InChIKey of 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid?
The InChIKey is NXYCYXZPBKGGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O6/c1-19-22(23(27)28)20(30-24(19)29)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-21(25)26/h19-20,22H,2-18H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid?
2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid has a molecular weight of 426.59 g/mol, XLogP of 5.97, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(17-carboxyheptadecyl)-4-methyl-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 146682621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).