2,2-bis(2-octylpyrrol-2-yl)ethanol

C26H44N2O — CID 91409486

IUPAC2,2-bis(2-octylpyrrol-2-yl)ethanol
SMILESCCCCCCCCC1(C(CO)C2(CCCCCCCC)C=CC=N2)C=CC=N1
InChIInChI=1S/C26H44N2O/c1-3-5-7-9-11-13-17-25(19-15-21-27-25)24(23-29)26(20-16-22-28-26)18-14-12-10-8-6-4-2/h15-16,19-22,24,29H,3-14,17-18,23H2,1-2H3
InChIKeyBGXIUJWTAGJJDY-UHFFFAOYSA-N
MW400.65 g/mol
LogP6.85
Rot. Bonds17

About 2,2-bis(2-octylpyrrol-2-yl)ethanol

2,2-bis(2-octylpyrrol-2-yl)ethanol (PubChem CID 91409486) has the molecular formula C26H44N2O and a molecular weight of 400.65 g/mol. Its IUPAC name is 2,2-bis(2-octylpyrrol-2-yl)ethanol.

Molecular Properties

Compound Name2,2-bis(2-octylpyrrol-2-yl)ethanol
PubChem CID91409486
Molecular FormulaC26H44N2O
Molecular Weight400.65 g/mol
Exact Mass400.35
IUPAC Name2,2-bis(2-octylpyrrol-2-yl)ethanol
SMILESCCCCCCCCC1(C(CO)C2(CCCCCCCC)C=CC=N2)C=CC=N1
InChIInChI=1S/C26H44N2O/c1-3-5-7-9-11-13-17-25(19-15-21-27-25)24(23-29)26(20-16-22-28-26)18-14-12-10-8-6-4-2/h15-16,19-22,24,29H,3-14,17-18,23H2,1-2H3
InChIKeyBGXIUJWTAGJJDY-UHFFFAOYSA-N
XLogP6.85
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-octyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 141330594
ethanol;bis(heptane);bis(hexane)
CID 173110983
methanediol;nonane
CID 159588378
ethanol;hexadecane
CID 21185421
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
(E)-nonadec-5-ene-1,2-diol
CID 142781627
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
(2R)-nonadecane-1,2-diol
CID 124511707
octane-1,2-diol
CID 159791136
triacontane-1,2-diol
CID 19770548
tricosane-1,2-diol
CID 42607324

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-octylpyrrol-2-yl)ethanol?
The IUPAC name of 2,2-bis(2-octylpyrrol-2-yl)ethanol (CID 91409486) is 2,2-bis(2-octylpyrrol-2-yl)ethanol.
What is the SMILES notation for 2,2-bis(2-octylpyrrol-2-yl)ethanol?
The canonical SMILES for 2,2-bis(2-octylpyrrol-2-yl)ethanol is CCCCCCCCC1(C(CO)C2(CCCCCCCC)C=CC=N2)C=CC=N1.
What is the InChIKey of 2,2-bis(2-octylpyrrol-2-yl)ethanol?
The InChIKey is BGXIUJWTAGJJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O/c1-3-5-7-9-11-13-17-25(19-15-21-27-25)24(23-29)26(20-16-22-28-26)18-14-12-10-8-6-4-2/h15-16,19-22,24,29H,3-14,17-18,23H2,1-2H3.
What are the key properties of 2,2-bis(2-octylpyrrol-2-yl)ethanol?
2,2-bis(2-octylpyrrol-2-yl)ethanol has a molecular weight of 400.65 g/mol, XLogP of 6.85, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-octylpyrrol-2-yl)ethanol is sourced from PubChem (CID 91409486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).