N-(1,1-dimethoxybutan-2-yl)prop-2-enamide

C9H17NO3 — CID 18520795

IUPACN-(1,1-dimethoxybutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(CC)C(OC)OC
InChIInChI=1S/C9H17NO3/c1-5-7(9(12-3)13-4)10-8(11)6-2/h6-7,9H,2,5H2,1,3-4H3,(H,10,11)
InChIKeyQHGDSXXMICIEIC-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.69
Rot. Bonds6

About N-(1,1-dimethoxybutan-2-yl)prop-2-enamide

N-(1,1-dimethoxybutan-2-yl)prop-2-enamide (PubChem CID 18520795) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is N-(1,1-dimethoxybutan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,1-dimethoxybutan-2-yl)prop-2-enamide
PubChem CID18520795
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC NameN-(1,1-dimethoxybutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(CC)C(OC)OC
InChIInChI=1S/C9H17NO3/c1-5-7(9(12-3)13-4)10-8(11)6-2/h6-7,9H,2,5H2,1,3-4H3,(H,10,11)
InChIKeyQHGDSXXMICIEIC-UHFFFAOYSA-N
XLogP0.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(1,1-dimethoxybutan-2-yl)prop-2-enamide?
The IUPAC name of N-(1,1-dimethoxybutan-2-yl)prop-2-enamide (CID 18520795) is N-(1,1-dimethoxybutan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(1,1-dimethoxybutan-2-yl)prop-2-enamide?
The canonical SMILES for N-(1,1-dimethoxybutan-2-yl)prop-2-enamide is C=CC(=O)NC(CC)C(OC)OC.
What is the InChIKey of N-(1,1-dimethoxybutan-2-yl)prop-2-enamide?
The InChIKey is QHGDSXXMICIEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-7(9(12-3)13-4)10-8(11)6-2/h6-7,9H,2,5H2,1,3-4H3,(H,10,11).
What are the key properties of N-(1,1-dimethoxybutan-2-yl)prop-2-enamide?
N-(1,1-dimethoxybutan-2-yl)prop-2-enamide has a molecular weight of 187.24 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dimethoxybutan-2-yl)prop-2-enamide is sourced from PubChem (CID 18520795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).