3-dodecoxy-1,2-dihydropyrrol-5-one

C16H29NO2 — CID 19982564

IUPAC3-dodecoxy-1,2-dihydropyrrol-5-one
SMILESCCCCCCCCCCCCOC1=CC(=O)NC1
InChIInChI=1S/C16H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-19-15-13-16(18)17-14-15/h13H,2-12,14H2,1H3,(H,17,18)
InChIKeyRHWLTJIQZZQRHR-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.94
Rot. Bonds12

About 3-dodecoxy-1,2-dihydropyrrol-5-one

3-dodecoxy-1,2-dihydropyrrol-5-one (PubChem CID 19982564) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 3-dodecoxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name3-dodecoxy-1,2-dihydropyrrol-5-one
PubChem CID19982564
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name3-dodecoxy-1,2-dihydropyrrol-5-one
SMILESCCCCCCCCCCCCOC1=CC(=O)NC1
InChIInChI=1S/C16H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-19-15-13-16(18)17-14-15/h13H,2-12,14H2,1H3,(H,17,18)
InChIKeyRHWLTJIQZZQRHR-UHFFFAOYSA-N
XLogP3.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-dodecoxy-1,2-dihydropyrrol-5-one?
The IUPAC name of 3-dodecoxy-1,2-dihydropyrrol-5-one (CID 19982564) is 3-dodecoxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 3-dodecoxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for 3-dodecoxy-1,2-dihydropyrrol-5-one is CCCCCCCCCCCCOC1=CC(=O)NC1.
What is the InChIKey of 3-dodecoxy-1,2-dihydropyrrol-5-one?
The InChIKey is RHWLTJIQZZQRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-19-15-13-16(18)17-14-15/h13H,2-12,14H2,1H3,(H,17,18).
What are the key properties of 3-dodecoxy-1,2-dihydropyrrol-5-one?
3-dodecoxy-1,2-dihydropyrrol-5-one has a molecular weight of 267.41 g/mol, XLogP of 3.94, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 19982564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).