bis(2,5-dihydroxypyrrol-1-yl) hexanedioate

C14H16N2O8 — CID 54240968

IUPACbis(2,5-dihydroxypyrrol-1-yl) hexanedioate
SMILESO=C(CCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C14H16N2O8/c17-9-5-6-10(18)15(9)23-13(21)3-1-2-4-14(22)24-16-11(19)7-8-12(16)20/h5-8,17-20H,1-4H2
InChIKeyQPYYYOFHKITGCV-UHFFFAOYSA-N
MW340.29 g/mol
LogP0.28
Rot. Bonds7

About bis(2,5-dihydroxypyrrol-1-yl) hexanedioate

bis(2,5-dihydroxypyrrol-1-yl) hexanedioate (PubChem CID 54240968) has the molecular formula C14H16N2O8 and a molecular weight of 340.29 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) hexanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) hexanedioate
PubChem CID54240968
Molecular FormulaC14H16N2O8
Molecular Weight340.29 g/mol
Exact Mass340.09
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) hexanedioate
SMILESO=C(CCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C14H16N2O8/c17-9-5-6-10(18)15(9)23-13(21)3-1-2-4-14(22)24-16-11(19)7-8-12(16)20/h5-8,17-20H,1-4H2
InChIKeyQPYYYOFHKITGCV-UHFFFAOYSA-N
XLogP0.28
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxycyclobutyl] butanedioate
CID 53686710
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
CID 54051648
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate
CID 54170576

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) hexanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) hexanedioate (CID 54240968) is bis(2,5-dihydroxypyrrol-1-yl) hexanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) hexanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) hexanedioate is O=C(CCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) hexanedioate?
The InChIKey is QPYYYOFHKITGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O8/c17-9-5-6-10(18)15(9)23-13(21)3-1-2-4-14(22)24-16-11(19)7-8-12(16)20/h5-8,17-20H,1-4H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) hexanedioate?
bis(2,5-dihydroxypyrrol-1-yl) hexanedioate has a molecular weight of 340.29 g/mol, XLogP of 0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxypyrrol-1-yl) hexanedioate is sourced from PubChem (CID 54240968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).