N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide

C13H25NO4 — CID 18690240

IUPACN-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide
SMILESC=CC(=O)NC(O)C(OCCCC)OCCCC
InChIInChI=1S/C13H25NO4/c1-4-7-9-17-13(18-10-8-5-2)12(16)14-11(15)6-3/h6,12-13,16H,3-5,7-10H2,1-2H3,(H,14,15)
InChIKeyZCDKYXHHLCGQPT-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.57
Rot. Bonds11

About N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide

N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide (PubChem CID 18690240) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide
PubChem CID18690240
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC NameN-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide
SMILESC=CC(=O)NC(O)C(OCCCC)OCCCC
InChIInChI=1S/C13H25NO4/c1-4-7-9-17-13(18-10-8-5-2)12(16)14-11(15)6-3/h6,12-13,16H,3-5,7-10H2,1-2H3,(H,14,15)
InChIKeyZCDKYXHHLCGQPT-UHFFFAOYSA-N
XLogP1.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide?
The IUPAC name of N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide (CID 18690240) is N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide?
The canonical SMILES for N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide is C=CC(=O)NC(O)C(OCCCC)OCCCC.
What is the InChIKey of N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide?
The InChIKey is ZCDKYXHHLCGQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-7-9-17-13(18-10-8-5-2)12(16)14-11(15)6-3/h6,12-13,16H,3-5,7-10H2,1-2H3,(H,14,15).
What are the key properties of N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide?
N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide has a molecular weight of 259.35 g/mol, XLogP of 1.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dibutoxy-1-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 18690240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).