1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate

C23H39NO6 — CID 91161650

IUPAC1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C23H39NO6/c1-23(2,3)29-21(27)15-13-11-9-7-5-4-6-8-10-12-14-16-22(28)30-24-19(25)17-18-20(24)26/h17-18,25-26H,4-16H2,1-3H3
InChIKeyQZGSJJVEIOMSHH-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.27
Rot. Bonds15

About 1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate

1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate (PubChem CID 91161650) has the molecular formula C23H39NO6 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate
PubChem CID91161650
Molecular FormulaC23H39NO6
Molecular Weight425.57 g/mol
Exact Mass425.28
IUPAC Name1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C23H39NO6/c1-23(2,3)29-21(27)15-13-11-9-7-5-4-6-8-10-12-14-16-22(28)30-24-19(25)17-18-20(24)26/h17-18,25-26H,4-16H2,1-3H3
InChIKeyQZGSJJVEIOMSHH-UHFFFAOYSA-N
XLogP5.27
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.27
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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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(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) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate?
The IUPAC name of 1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate (CID 91161650) is 1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate.
What is the SMILES notation for 1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate?
The canonical SMILES for 1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate is CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate?
The InChIKey is QZGSJJVEIOMSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO6/c1-23(2,3)29-21(27)15-13-11-9-7-5-4-6-8-10-12-14-16-22(28)30-24-19(25)17-18-20(24)26/h17-18,25-26H,4-16H2,1-3H3.
What are the key properties of 1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate?
1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate has a molecular weight of 425.57 g/mol, XLogP of 5.27, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 15-O-(2,5-dihydroxypyrrol-1-yl) pentadecanedioate is sourced from PubChem (CID 91161650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).