2-ethylhexyl 3-(prop-2-enoylamino)propanoate

C14H25NO3 — CID 170269471

IUPAC2-ethylhexyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C14H25NO3/c1-4-7-8-12(5-2)11-18-14(17)9-10-15-13(16)6-3/h6,12H,3-5,7-11H2,1-2H3,(H,15,16)
InChIKeyIOQQFHQDLARQJY-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.44
Rot. Bonds10

About 2-ethylhexyl 3-(prop-2-enoylamino)propanoate

2-ethylhexyl 3-(prop-2-enoylamino)propanoate (PubChem CID 170269471) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-ethylhexyl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(prop-2-enoylamino)propanoate
PubChem CID170269471
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-ethylhexyl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C14H25NO3/c1-4-7-8-12(5-2)11-18-14(17)9-10-15-13(16)6-3/h6,12H,3-5,7-11H2,1-2H3,(H,15,16)
InChIKeyIOQQFHQDLARQJY-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
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
dodecyl 3-(prop-2-enoylamino)propanoate
CID 91739006
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl 4-[methyl(prop-2-enoyl)amino]butanoate
CID 134486280
2-ethylhexyl 4-methylpentanoate
CID 134988368
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexyl but-3-enoate;prop-2-enoic acid
CID 175944263
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(prop-2-enoylamino)propanoate?
The IUPAC name of 2-ethylhexyl 3-(prop-2-enoylamino)propanoate (CID 170269471) is 2-ethylhexyl 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for 2-ethylhexyl 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for 2-ethylhexyl 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 3-(prop-2-enoylamino)propanoate?
The InChIKey is IOQQFHQDLARQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-7-8-12(5-2)11-18-14(17)9-10-15-13(16)6-3/h6,12H,3-5,7-11H2,1-2H3,(H,15,16).
What are the key properties of 2-ethylhexyl 3-(prop-2-enoylamino)propanoate?
2-ethylhexyl 3-(prop-2-enoylamino)propanoate has a molecular weight of 255.36 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 170269471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).