N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide

C9H15NO3 — CID 176539809

IUPACN-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide
SMILESC=C=CC(=O)NCC(C)(CO)OC
InChIInChI=1S/C9H15NO3/c1-4-5-8(12)10-6-9(2,7-11)13-3/h5,11H,1,6-7H2,2-3H3,(H,10,12)
InChIKeyVIVJWKALPKKRRJ-UHFFFAOYSA-N
MW185.22 g/mol
LogP-0.16
Rot. Bonds5

About N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide

N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide (PubChem CID 176539809) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide
PubChem CID176539809
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC NameN-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide
SMILESC=C=CC(=O)NCC(C)(CO)OC
InChIInChI=1S/C9H15NO3/c1-4-5-8(12)10-6-9(2,7-11)13-3/h5,11H,1,6-7H2,2-3H3,(H,10,12)
InChIKeyVIVJWKALPKKRRJ-UHFFFAOYSA-N
XLogP-0.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(buta-2,3-dienoylamino)ethyl 2-methylprop-2-enoate
CID 134458425
N-(3-hydroxy-2-methoxy-2-methylpropyl)-2,6-dimethylnaphthalene-1-carboxamide
CID 138023940
N-(3-hydroxy-2-methoxy-2-methylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 126835383
N-[(E,2E)-3-acetyl-2-ethylidenepent-3-enyl]buta-2,3-dienamide
CID 176543631
methyl 2,2-bis(hydroxymethyl)but-3-enoate
CID 171905249
N-prop-2-enoylbuta-2,3-dienamide
CID 87127669
tert-butyl N-[4,4-difluoro-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 130901810
N-(2-hydroxy-4-methoxy-2-methylbutyl)but-3-ynamide
CID 106249974
N-(2-ethyl-2-methylbutyl)prop-2-enamide
CID 146614205
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
N-[2-methyl-2-(methylamino)propyl]prop-2-enamide
CID 155577367

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide?
The IUPAC name of N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide (CID 176539809) is N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide.
What is the SMILES notation for N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide?
The canonical SMILES for N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide is C=C=CC(=O)NCC(C)(CO)OC.
What is the InChIKey of N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide?
The InChIKey is VIVJWKALPKKRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-5-8(12)10-6-9(2,7-11)13-3/h5,11H,1,6-7H2,2-3H3,(H,10,12).
What are the key properties of N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide?
N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide has a molecular weight of 185.22 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methoxy-2-methylpropyl)buta-2,3-dienamide is sourced from PubChem (CID 176539809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).