2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate

C16H29NO3 — CID 134486280

IUPAC2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate
SMILESC=CC(=O)N(C)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C16H29NO3/c1-5-8-10-14(6-2)13-20-16(19)11-9-12-17(4)15(18)7-3/h7,14H,3,5-6,8-13H2,1-2,4H3
InChIKeyRZVNIZMOOYWINB-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.17
Rot. Bonds11

About 2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate

2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate (PubChem CID 134486280) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate.

Molecular Properties

Compound Name2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate
PubChem CID134486280
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate
SMILESC=CC(=O)N(C)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C16H29NO3/c1-5-8-10-14(6-2)13-20-16(19)11-9-12-17(4)15(18)7-3/h7,14H,3,5-6,8-13H2,1-2,4H3
InChIKeyRZVNIZMOOYWINB-UHFFFAOYSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
N-(2-ethylhexyl)-N-methylprop-2-enamide
CID 150337538
2-ethylhexyl 3-(prop-2-enoylamino)propanoate
CID 170269471
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
bis[3-(2-ethylhexoxy)-3-oxopropyl]tin
CID 88790346
2-ethylhexadecyl octadecanoate
CID 23363420
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 10-oxodecanoate
CID 71343959

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate?
The IUPAC name of 2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate (CID 134486280) is 2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate.
What is the SMILES notation for 2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate?
The canonical SMILES for 2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate is C=CC(=O)N(C)CCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate?
The InChIKey is RZVNIZMOOYWINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-8-10-14(6-2)13-20-16(19)11-9-12-17(4)15(18)7-3/h7,14H,3,5-6,8-13H2,1-2,4H3.
What are the key properties of 2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate?
2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate has a molecular weight of 283.41 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate is sourced from PubChem (CID 134486280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).