1-butoxybutane;N-(hydroxymethyl)prop-2-enamide

C12H25NO3 — CID 19910245

IUPAC1-butoxybutane;N-(hydroxymethyl)prop-2-enamide
SMILESC=CC(=O)NCO.CCCCOCCCC
InChIInChI=1S/C8H18O.C4H7NO2/c1-3-5-7-9-8-6-4-2;1-2-4(7)5-3-6/h3-8H2,1-2H3;2,6H,1,3H2,(H,5,7)
InChIKeyPYLBWRQYTMKUNC-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.84
Rot. Bonds8

About 1-butoxybutane;N-(hydroxymethyl)prop-2-enamide

1-butoxybutane;N-(hydroxymethyl)prop-2-enamide (PubChem CID 19910245) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-butoxybutane;N-(hydroxymethyl)prop-2-enamide.

Molecular Properties

Compound Name1-butoxybutane;N-(hydroxymethyl)prop-2-enamide
PubChem CID19910245
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name1-butoxybutane;N-(hydroxymethyl)prop-2-enamide
SMILESC=CC(=O)NCO.CCCCOCCCC
InChIInChI=1S/C8H18O.C4H7NO2/c1-3-5-7-9-8-6-4-2;1-2-4(7)5-3-6/h3-8H2,1-2H3;2,6H,1,3H2,(H,5,7)
InChIKeyPYLBWRQYTMKUNC-UHFFFAOYSA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
2-[2-(2-butoxyethoxy)ethoxy]ethanol;prop-2-enoic acid
CID 174828919
N-[3-(2-hydroxyethoxy)propyl]prop-2-enamide
CID 106305722
N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate
CID 174374068
N-butylprop-2-enamide;hydrofluoride
CID 174533496
butyl 4-(prop-2-enoylamino)butanoate
CID 170269473
N-heptadecylprop-2-enamide
CID 20727742
1-butoxybutane;propan-2-one
CID 18424800
acetic acid;1-butoxybutane
CID 22256220
N-butylprop-2-enamide;N-ethylethanamine
CID 22596658

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;N-(hydroxymethyl)prop-2-enamide?
The IUPAC name of 1-butoxybutane;N-(hydroxymethyl)prop-2-enamide (CID 19910245) is 1-butoxybutane;N-(hydroxymethyl)prop-2-enamide.
What is the SMILES notation for 1-butoxybutane;N-(hydroxymethyl)prop-2-enamide?
The canonical SMILES for 1-butoxybutane;N-(hydroxymethyl)prop-2-enamide is C=CC(=O)NCO.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;N-(hydroxymethyl)prop-2-enamide?
The InChIKey is PYLBWRQYTMKUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H7NO2/c1-3-5-7-9-8-6-4-2;1-2-4(7)5-3-6/h3-8H2,1-2H3;2,6H,1,3H2,(H,5,7).
What are the key properties of 1-butoxybutane;N-(hydroxymethyl)prop-2-enamide?
1-butoxybutane;N-(hydroxymethyl)prop-2-enamide has a molecular weight of 231.34 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;N-(hydroxymethyl)prop-2-enamide is sourced from PubChem (CID 19910245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).