1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate

C18H29NO6 — CID 91216455

IUPAC1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H29NO6/c1-18(2,3)24-16(22)10-8-6-4-5-7-9-11-17(23)25-19-14(20)12-13-15(19)21/h12-13,20-21H,4-11H2,1-3H3
InChIKeyZPPBWWOXUHJGOA-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.32
Rot. Bonds10

About 1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate

1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate (PubChem CID 91216455) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
PubChem CID91216455
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C18H29NO6/c1-18(2,3)24-16(22)10-8-6-4-5-7-9-11-17(23)25-19-14(20)12-13-15(19)21/h12-13,20-21H,4-11H2,1-3H3
InChIKeyZPPBWWOXUHJGOA-UHFFFAOYSA-N
XLogP3.32
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.32
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 1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate?
The IUPAC name of 1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate (CID 91216455) is 1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate.
What is the SMILES notation for 1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate?
The canonical SMILES for 1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate is CC(C)(C)OC(=O)CCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate?
The InChIKey is ZPPBWWOXUHJGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6/c1-18(2,3)24-16(22)10-8-6-4-5-7-9-11-17(23)25-19-14(20)12-13-15(19)21/h12-13,20-21H,4-11H2,1-3H3.
What are the key properties of 1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate?
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate has a molecular weight of 355.43 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate is sourced from PubChem (CID 91216455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).