N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide

C8H15NO3 — CID 19798956

IUPACN-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(CO)CCO
InChIInChI=1S/C8H15NO3/c1-6(2)8(12)9-7(5-11)3-4-10/h7,10-11H,1,3-5H2,2H3,(H,9,12)
InChIKeyYMMXMFHFOLPRQQ-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.58
Rot. Bonds5

About N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide

N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide (PubChem CID 19798956) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide
PubChem CID19798956
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC NameN-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(CO)CCO
InChIInChI=1S/C8H15NO3/c1-6(2)8(12)9-7(5-11)3-4-10/h7,10-11H,1,3-5H2,2H3,(H,9,12)
InChIKeyYMMXMFHFOLPRQQ-UHFFFAOYSA-N
XLogP-0.58
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide?
The IUPAC name of N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide (CID 19798956) is N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide?
The canonical SMILES for N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide is C=C(C)C(=O)NC(CO)CCO.
What is the InChIKey of N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide?
The InChIKey is YMMXMFHFOLPRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(2)8(12)9-7(5-11)3-4-10/h7,10-11H,1,3-5H2,2H3,(H,9,12).
What are the key properties of N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide?
N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide has a molecular weight of 173.21 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 19798956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).