methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate

C20H35NO3 — CID 155814432

IUPACmethyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate
SMILESCCCCCCCC[C@@H]1C=CC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C20H35NO3/c1-3-4-5-6-7-10-13-18-15-16-19(22)21(18)17-12-9-8-11-14-20(23)24-2/h15-16,18H,3-14,17H2,1-2H3/t18-/m1/s1
InChIKeySOCYEMITQDNLPE-GOSISDBHSA-N
MW337.50 g/mol
LogP4.63
Rot. Bonds14

About methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate

methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate (PubChem CID 155814432) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate
PubChem CID155814432
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Namemethyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate
SMILESCCCCCCCC[C@@H]1C=CC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C20H35NO3/c1-3-4-5-6-7-10-13-18-15-16-19(22)21(18)17-12-9-8-11-14-20(23)24-2/h15-16,18H,3-14,17H2,1-2H3/t18-/m1/s1
InChIKeySOCYEMITQDNLPE-GOSISDBHSA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.63
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 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate (CID 155814432) is methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate is CCCCCCCC[C@@H]1C=CC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate?
The InChIKey is SOCYEMITQDNLPE-GOSISDBHSA-N. The full InChI is InChI=1S/C20H35NO3/c1-3-4-5-6-7-10-13-18-15-16-19(22)21(18)17-12-9-8-11-14-20(23)24-2/h15-16,18H,3-14,17H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate?
methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate has a molecular weight of 337.50 g/mol, XLogP of 4.63, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate is sourced from PubChem (CID 155814432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).