(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid

C32H58O8 — CID 88514645

IUPAC(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H58O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(33)39-29(31(35)36)30(32(37)38)40-28(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-26H2,1-2H3,(H,35,36)(H,37,38)/t29-,30-/m1/s1
InChIKeyQPBOCJPXBTXJTQ-LOYHVIPDSA-N
MW570.81 g/mol
LogP8.38
Rot. Bonds29

About (2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid

(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid (PubChem CID 88514645) has the molecular formula C32H58O8 and a molecular weight of 570.81 g/mol. Its IUPAC name is (2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
PubChem CID88514645
Molecular FormulaC32H58O8
Molecular Weight570.81 g/mol
Exact Mass570.41
IUPAC Name(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H58O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(33)39-29(31(35)36)30(32(37)38)40-28(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-26H2,1-2H3,(H,35,36)(H,37,38)/t29-,30-/m1/s1
InChIKeyQPBOCJPXBTXJTQ-LOYHVIPDSA-N
XLogP8.38
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2,3,4,5-tetra(dodecanoyloxy)hexanedioic acid
CID 102429529
(2S,3R,4S,5R)-2,3,4,5-tetra(tridecanoyloxy)hexanedioic acid
CID 101204568
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
2-pentacosanoyloxybutanoic acid
CID 138267114
Sodium stearoyllactate
CID 87913841
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
CID 172683559
CID 172683559
3-dodecanoyloxy-4-methyl-2-(3-methylbutanoyloxy)pentanoic acid
CID 171337467
heptadecan-9-yl hexanoate
CID 163299458
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid?
The IUPAC name of (2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid (CID 88514645) is (2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid?
The canonical SMILES for (2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid is CCCCCCCCCCCCCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid?
The InChIKey is QPBOCJPXBTXJTQ-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H58O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(33)39-29(31(35)36)30(32(37)38)40-28(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-26H2,1-2H3,(H,35,36)(H,37,38)/t29-,30-/m1/s1.
What are the key properties of (2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid?
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid has a molecular weight of 570.81 g/mol, XLogP of 8.38, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid is sourced from PubChem (CID 88514645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).