methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate

C19H35NO2 — CID 14841012

IUPACmethyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate
SMILESCCCCCCC1=NC(CCCCCCCC(=O)OC)CC1
InChIInChI=1S/C19H35NO2/c1-3-4-5-9-12-17-15-16-18(20-17)13-10-7-6-8-11-14-19(21)22-2/h18H,3-16H2,1-2H3
InChIKeyZJUNFGQINVINHZ-UHFFFAOYSA-N
MW309.49 g/mol
LogP5.46
Rot. Bonds13

About methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate

methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate (PubChem CID 14841012) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate
PubChem CID14841012
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Namemethyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate
SMILESCCCCCCC1=NC(CCCCCCCC(=O)OC)CC1
InChIInChI=1S/C19H35NO2/c1-3-4-5-9-12-17-15-16-18(20-17)13-10-7-6-8-11-14-19(21)22-2/h18H,3-16H2,1-2H3
InChIKeyZJUNFGQINVINHZ-UHFFFAOYSA-N
XLogP5.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate?
The IUPAC name of methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate (CID 14841012) is methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate.
What is the SMILES notation for methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate?
The canonical SMILES for methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate is CCCCCCC1=NC(CCCCCCCC(=O)OC)CC1.
What is the InChIKey of methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate?
The InChIKey is ZJUNFGQINVINHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2/c1-3-4-5-9-12-17-15-16-18(20-17)13-10-7-6-8-11-14-19(21)22-2/h18H,3-16H2,1-2H3.
What are the key properties of methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate?
methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate has a molecular weight of 309.49 g/mol, XLogP of 5.46, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate is sourced from PubChem (CID 14841012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).