(2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid

C36H68O6 — CID 102002437

IUPAC(2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid
SMILESCCCCCCCCCCCCCCC[C@@H]1O[C@@](CCCCCCCCCCCCCCC)(CC(=O)O)O[C@H]1C(=O)O
InChIInChI=1S/C36H68O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-34(35(39)40)42-36(41-32,31-33(37)38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3,(H,37,38)(H,39,40)/t32-,34+,36+/m0/s1
InChIKeyYYQGQBXTIPXGGZ-DELQJEEYSA-N
MW596.93 g/mol
LogP10.99
Rot. Bonds31

About (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid

(2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 102002437) has the molecular formula C36H68O6 and a molecular weight of 596.93 g/mol. Its IUPAC name is (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID102002437
Molecular FormulaC36H68O6
Molecular Weight596.93 g/mol
Exact Mass596.50
IUPAC Name(2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid
SMILESCCCCCCCCCCCCCCC[C@@H]1O[C@@](CCCCCCCCCCCCCCC)(CC(=O)O)O[C@H]1C(=O)O
InChIInChI=1S/C36H68O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-34(35(39)40)42-36(41-32,31-33(37)38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3,(H,37,38)(H,39,40)/t32-,34+,36+/m0/s1
InChIKeyYYQGQBXTIPXGGZ-DELQJEEYSA-N
XLogP10.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.93
LogP ≤ 510.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid with MolForge

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Related Compounds

methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate
CID 102002441
methane;2-(2-nonyl-1,3-dioxolan-2-yl)acetic acid
CID 167558063
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
CID 174745069
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid
CID 67840140
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-ynoic acid
CID 156679802

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid (CID 102002437) is (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid is CCCCCCCCCCCCCCC[C@@H]1O[C@@](CCCCCCCCCCCCCCC)(CC(=O)O)O[C@H]1C(=O)O.
What is the InChIKey of (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is YYQGQBXTIPXGGZ-DELQJEEYSA-N. The full InChI is InChI=1S/C36H68O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-34(35(39)40)42-36(41-32,31-33(37)38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3,(H,37,38)(H,39,40)/t32-,34+,36+/m0/s1.
What are the key properties of (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid?
(2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 596.93 g/mol, XLogP of 10.99, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 102002437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).