(1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate

C17H29NO3 — CID 14479802

IUPAC(1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate
SMILESCCCCCCCN1C(=O)C=CC1OC(=O)CCCCC
InChIInChI=1S/C17H29NO3/c1-3-5-7-8-10-14-18-15(19)12-13-16(18)21-17(20)11-9-6-4-2/h12-13,16H,3-11,14H2,1-2H3
InChIKeyIPXHJGJSDISEPB-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.80
Rot. Bonds11

About (1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate

(1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate (PubChem CID 14479802) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate.

Molecular Properties

Compound Name(1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate
PubChem CID14479802
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate
SMILESCCCCCCCN1C(=O)C=CC1OC(=O)CCCCC
InChIInChI=1S/C17H29NO3/c1-3-5-7-8-10-14-18-15(19)12-13-16(18)21-17(20)11-9-6-4-2/h12-13,16H,3-11,14H2,1-2H3
InChIKeyIPXHJGJSDISEPB-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.80
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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Related Compounds

Fumaric acid, monoamide, N,N-dihexyl-, hexyl ester
CID 91705272
Fumaric acid, monoamide, N,N-dihexyl-, heptyl ester
CID 91705290
Fumaric acid, monoamide, N,N-dihexyl-, octyl ester
CID 91705292
Fumaric acid, monoamide, N,N-dihexyl-, nonyl ester
CID 91705293
Fumaric acid, monoamide, N,N-dihexyl-, undecyl ester
CID 91705294
Fumaric acid, monoamide, N,N-diheptyl-, pentyl ester
CID 91713236
Fumaric acid, monoamide, N,N-diheptyl-, butyl ester
CID 91713237
Fumaric acid, monoamide, N,N-dioctyl-, pentyl ester
CID 91717858
Fumaric acid, monoamide, N,N-dinonyl-, pentyl ester
CID 91722516
Fumaric acid, monoamide, N,N-dihexyl-, decyl ester
CID 91728505
Fumaric acid, monoamide, N,N-diheptyl-, heptyl ester
CID 91734462
Fumaric acid, monoamide, N,N-diheptyl-, hexyl ester
CID 91734468

Frequently Asked Questions

What is the IUPAC name of (1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate?
The IUPAC name of (1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate (CID 14479802) is (1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate.
What is the SMILES notation for (1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate?
The canonical SMILES for (1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate is CCCCCCCN1C(=O)C=CC1OC(=O)CCCCC.
What is the InChIKey of (1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate?
The InChIKey is IPXHJGJSDISEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-3-5-7-8-10-14-18-15(19)12-13-16(18)21-17(20)11-9-6-4-2/h12-13,16H,3-11,14H2,1-2H3.
What are the key properties of (1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate?
(1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate has a molecular weight of 295.42 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptyl-5-oxo-2H-pyrrol-2-yl) hexanoate is sourced from PubChem (CID 14479802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).