6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid

C42H66N2O6 — CID 57014020

IUPAC6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCC=CCCCCCCC(C)C(=O)c1cc[nH]c1CCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C42H66N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(2)38(47)33-25-27-43-35(33)24-21-23-32(29-36(45)46)37-34(26-28-44-37)39(48)40-41(3,4)30-49-42(5,6)50-40/h14-15,25-28,31-32,40,43-44H,7-13,16-24,29-30H2,1-6H3,(H,45,46)
InChIKeyQMFCASBYTXCQNY-UHFFFAOYSA-N
MW695.00 g/mol
LogP10.75
Rot. Bonds25

About 6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid

6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (PubChem CID 57014020) has the molecular formula C42H66N2O6 and a molecular weight of 695.00 g/mol. Its IUPAC name is 6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
PubChem CID57014020
Molecular FormulaC42H66N2O6
Molecular Weight695.00 g/mol
Exact Mass694.49
IUPAC Name6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
SMILESCCCCCCCCC=CCCCCCCC(C)C(=O)c1cc[nH]c1CCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C42H66N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(2)38(47)33-25-27-43-35(33)24-21-23-32(29-36(45)46)37-34(26-28-44-37)39(48)40-41(3,4)30-49-42(5,6)50-40/h14-15,25-28,31-32,40,43-44H,7-13,16-24,29-30H2,1-6H3,(H,45,46)
InChIKeyQMFCASBYTXCQNY-UHFFFAOYSA-N
XLogP10.75
TPSA121.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.00
LogP ≤ 510.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The IUPAC name of 6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid (CID 57014020) is 6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The canonical SMILES for 6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is CCCCCCCCC=CCCCCCCC(C)C(=O)c1cc[nH]c1CCCC(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of 6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
The InChIKey is QMFCASBYTXCQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N2O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(2)38(47)33-25-27-43-35(33)24-21-23-32(29-36(45)46)37-34(26-28-44-37)39(48)40-41(3,4)30-49-42(5,6)50-40/h14-15,25-28,31-32,40,43-44H,7-13,16-24,29-30H2,1-6H3,(H,45,46).
What are the key properties of 6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid?
6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid has a molecular weight of 695.00 g/mol, XLogP of 10.75, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 57014020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).