N-(1,1-diethoxypentan-2-yl)prop-2-enamide

C12H23NO3 — CID 19376127

IUPACN-(1,1-diethoxypentan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(CCC)C(OCC)OCC
InChIInChI=1S/C12H23NO3/c1-5-9-10(13-11(14)6-2)12(15-7-3)16-8-4/h6,10,12H,2,5,7-9H2,1,3-4H3,(H,13,14)
InChIKeyQPSMGUQRKFLVQW-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.86
Rot. Bonds9

About N-(1,1-diethoxypentan-2-yl)prop-2-enamide

N-(1,1-diethoxypentan-2-yl)prop-2-enamide (PubChem CID 19376127) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is N-(1,1-diethoxypentan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,1-diethoxypentan-2-yl)prop-2-enamide
PubChem CID19376127
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC NameN-(1,1-diethoxypentan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(CCC)C(OCC)OCC
InChIInChI=1S/C12H23NO3/c1-5-9-10(13-11(14)6-2)12(15-7-3)16-8-4/h6,10,12H,2,5,7-9H2,1,3-4H3,(H,13,14)
InChIKeyQPSMGUQRKFLVQW-UHFFFAOYSA-N
XLogP1.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-diethoxypentan-2-yl)prop-2-enamide?
The IUPAC name of N-(1,1-diethoxypentan-2-yl)prop-2-enamide (CID 19376127) is N-(1,1-diethoxypentan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(1,1-diethoxypentan-2-yl)prop-2-enamide?
The canonical SMILES for N-(1,1-diethoxypentan-2-yl)prop-2-enamide is C=CC(=O)NC(CCC)C(OCC)OCC.
What is the InChIKey of N-(1,1-diethoxypentan-2-yl)prop-2-enamide?
The InChIKey is QPSMGUQRKFLVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-9-10(13-11(14)6-2)12(15-7-3)16-8-4/h6,10,12H,2,5,7-9H2,1,3-4H3,(H,13,14).
What are the key properties of N-(1,1-diethoxypentan-2-yl)prop-2-enamide?
N-(1,1-diethoxypentan-2-yl)prop-2-enamide has a molecular weight of 229.32 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-diethoxypentan-2-yl)prop-2-enamide is sourced from PubChem (CID 19376127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).