N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol

C16H33NO4 — CID 156710755

IUPACN-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol
SMILESC=CC(=O)NCCC(C)(C)OCCCC.COCCCO
InChIInChI=1S/C12H23NO2.C4H10O2/c1-5-7-10-15-12(3,4)8-9-13-11(14)6-2;1-6-4-2-3-5/h6H,2,5,7-10H2,1,3-4H3,(H,13,14);5H,2-4H2,1H3
InChIKeyLFIRTHFHFIMMHP-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.29
Rot. Bonds11

About N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol

N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol (PubChem CID 156710755) has the molecular formula C16H33NO4 and a molecular weight of 303.44 g/mol. Its IUPAC name is N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol.

Molecular Properties

Compound NameN-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol
PubChem CID156710755
Molecular FormulaC16H33NO4
Molecular Weight303.44 g/mol
Exact Mass303.24
IUPAC NameN-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol
SMILESC=CC(=O)NCCC(C)(C)OCCCC.COCCCO
InChIInChI=1S/C12H23NO2.C4H10O2/c1-5-7-10-15-12(3,4)8-9-13-11(14)6-2;1-6-4-2-3-5/h6H,2,5,7-10H2,1,3-4H3,(H,13,14);5H,2-4H2,1H3
InChIKeyLFIRTHFHFIMMHP-UHFFFAOYSA-N
XLogP2.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol?
The IUPAC name of N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol (CID 156710755) is N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol.
What is the SMILES notation for N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol?
The canonical SMILES for N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol is C=CC(=O)NCCC(C)(C)OCCCC.COCCCO.
What is the InChIKey of N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol?
The InChIKey is LFIRTHFHFIMMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.C4H10O2/c1-5-7-10-15-12(3,4)8-9-13-11(14)6-2;1-6-4-2-3-5/h6H,2,5,7-10H2,1,3-4H3,(H,13,14);5H,2-4H2,1H3.
What are the key properties of N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol?
N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol has a molecular weight of 303.44 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxy-3-methylbutyl)prop-2-enamide;3-methoxypropan-1-ol is sourced from PubChem (CID 156710755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).