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

C16H31NO3 — CID 19376117

IUPACN-(1,1-dipropoxyheptan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(CCCCC)C(OCCC)OCCC
InChIInChI=1S/C16H31NO3/c1-5-9-10-11-14(17-15(18)8-4)16(19-12-6-2)20-13-7-3/h8,14,16H,4-7,9-13H2,1-3H3,(H,17,18)
InChIKeyHNSOKPYLFKYVSU-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.42
Rot. Bonds13

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

N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide (PubChem CID 19376117) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,1-dipropoxyheptan-2-yl)prop-2-enamide
PubChem CID19376117
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC NameN-(1,1-dipropoxyheptan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(CCCCC)C(OCCC)OCCC
InChIInChI=1S/C16H31NO3/c1-5-9-10-11-14(17-15(18)8-4)16(19-12-6-2)20-13-7-3/h8,14,16H,4-7,9-13H2,1-3H3,(H,17,18)
InChIKeyHNSOKPYLFKYVSU-UHFFFAOYSA-N
XLogP3.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide?
The IUPAC name of N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide (CID 19376117) is N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide?
The canonical SMILES for N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide is C=CC(=O)NC(CCCCC)C(OCCC)OCCC.
What is the InChIKey of N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide?
The InChIKey is HNSOKPYLFKYVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-9-10-11-14(17-15(18)8-4)16(19-12-6-2)20-13-7-3/h8,14,16H,4-7,9-13H2,1-3H3,(H,17,18).
What are the key properties of N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide?
N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide has a molecular weight of 285.43 g/mol, XLogP of 3.42, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dipropoxyheptan-2-yl)prop-2-enamide is sourced from PubChem (CID 19376117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).