(2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate

C32H57NO6 — CID 57032667

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C32H57NO6/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(36)38-28(23-21-19-17-15-12-10-8-6-4-2)27-32(37)39-33-29(34)25-26-30(33)35/h25-26,28,34-35H,3-24,27H2,1-2H3
InChIKeyAHEGKXRUDKPCEC-UHFFFAOYSA-N
MW551.81 g/mol
LogP8.78
Rot. Bonds26

About (2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate

(2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate (PubChem CID 57032667) has the molecular formula C32H57NO6 and a molecular weight of 551.81 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate
PubChem CID57032667
Molecular FormulaC32H57NO6
Molecular Weight551.81 g/mol
Exact Mass551.42
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C32H57NO6/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(36)38-28(23-21-19-17-15-12-10-8-6-4-2)27-32(37)39-33-29(34)25-26-30(33)35/h25-26,28,34-35H,3-24,27H2,1-2H3
InChIKeyAHEGKXRUDKPCEC-UHFFFAOYSA-N
XLogP8.78
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.81
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate (CID 57032667) is (2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate?
The InChIKey is AHEGKXRUDKPCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57NO6/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(36)38-28(23-21-19-17-15-12-10-8-6-4-2)27-32(37)39-33-29(34)25-26-30(33)35/h25-26,28,34-35H,3-24,27H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate?
(2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate has a molecular weight of 551.81 g/mol, XLogP of 8.78, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 57032667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).