4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide

C12H19NO3 — CID 139892329

IUPAC4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide
SMILESC=C(C)C(=O)NC(=O)C=CCOCCCC
InChIInChI=1S/C12H19NO3/c1-4-5-8-16-9-6-7-11(14)13-12(15)10(2)3/h6-7H,2,4-5,8-9H2,1,3H3,(H,13,14,15)
InChIKeyZKCFOHBQZFUDMT-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.58
Rot. Bonds7

About 4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide

4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide (PubChem CID 139892329) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide.

Molecular Properties

Compound Name4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide
PubChem CID139892329
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide
SMILESC=C(C)C(=O)NC(=O)C=CCOCCCC
InChIInChI=1S/C12H19NO3/c1-4-5-8-16-9-6-7-11(14)13-12(15)10(2)3/h6-7H,2,4-5,8-9H2,1,3H3,(H,13,14,15)
InChIKeyZKCFOHBQZFUDMT-UHFFFAOYSA-N
XLogP1.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-butoxybut-2-enoylamino)prop-2-enoic acid
CID 139614471
N-(2-methylprop-2-enoyl)-4-(2-methylpropoxy)but-2-enamide
CID 139892331
N-(2-methylprop-2-enoyl)-4-propan-2-yloxybut-2-enamide
CID 139892330
2-methyl-N-(octadecoxymethyl)prop-2-enamide
CID 54316435
(2E,4E)-6-butoxyhexa-2,4-dienoic acid
CID 88991006
N-(2-methylprop-2-enoyl)heptadecanamide
CID 91422335
ethyl (E)-4-pentoxybut-2-enoate
CID 80545756
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
1-butoxybutane;propan-2-one
CID 18424800
N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate
CID 174374068
N-(dibutoxymethyl)-2-methylprop-2-enamide
CID 91873110
1-but-2-enoxybutane
CID 543904

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide?
The IUPAC name of 4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide (CID 139892329) is 4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide.
What is the SMILES notation for 4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide?
The canonical SMILES for 4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide is C=C(C)C(=O)NC(=O)C=CCOCCCC.
What is the InChIKey of 4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide?
The InChIKey is ZKCFOHBQZFUDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-5-8-16-9-6-7-11(14)13-12(15)10(2)3/h6-7H,2,4-5,8-9H2,1,3H3,(H,13,14,15).
What are the key properties of 4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide?
4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide has a molecular weight of 225.29 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide is sourced from PubChem (CID 139892329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).