N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide

C14H27NO3 — CID 19376157

IUPACN-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(CC)C(OC(C)C)OC(C)C
InChIInChI=1S/C14H27NO3/c1-8-12(15-13(16)9(2)3)14(17-10(4)5)18-11(6)7/h10-12,14H,2,8H2,1,3-7H3,(H,15,16)
InChIKeyVMZYXKQTGYSKEJ-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.63
Rot. Bonds8

About N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide

N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide (PubChem CID 19376157) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide
PubChem CID19376157
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC NameN-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(CC)C(OC(C)C)OC(C)C
InChIInChI=1S/C14H27NO3/c1-8-12(15-13(16)9(2)3)14(17-10(4)5)18-11(6)7/h10-12,14H,2,8H2,1,3-7H3,(H,15,16)
InChIKeyVMZYXKQTGYSKEJ-UHFFFAOYSA-N
XLogP2.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.63
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-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide (CID 19376157) is N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(CC)C(OC(C)C)OC(C)C.
What is the InChIKey of N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide?
The InChIKey is VMZYXKQTGYSKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-8-12(15-13(16)9(2)3)14(17-10(4)5)18-11(6)7/h10-12,14H,2,8H2,1,3-7H3,(H,15,16).
What are the key properties of N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide?
N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide has a molecular weight of 257.37 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-di(propan-2-yloxy)butan-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 19376157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).