hexyl 3-[butyl(prop-2-enoyl)amino]propanoate

C16H29NO3 — CID 134486285

IUPAChexyl 3-[butyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(CCCC)CCC(=O)OCCCCCC
InChIInChI=1S/C16H29NO3/c1-4-7-9-10-14-20-16(19)11-13-17(12-8-5-2)15(18)6-3/h6H,3-5,7-14H2,1-2H3
InChIKeyKDAABGCZNHVYSX-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.31
Rot. Bonds12

About hexyl 3-[butyl(prop-2-enoyl)amino]propanoate

hexyl 3-[butyl(prop-2-enoyl)amino]propanoate (PubChem CID 134486285) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is hexyl 3-[butyl(prop-2-enoyl)amino]propanoate.

Molecular Properties

Compound Namehexyl 3-[butyl(prop-2-enoyl)amino]propanoate
PubChem CID134486285
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namehexyl 3-[butyl(prop-2-enoyl)amino]propanoate
SMILESC=CC(=O)N(CCCC)CCC(=O)OCCCCCC
InChIInChI=1S/C16H29NO3/c1-4-7-9-10-14-20-16(19)11-13-17(12-8-5-2)15(18)6-3/h6H,3-5,7-14H2,1-2H3
InChIKeyKDAABGCZNHVYSX-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

butyl 3-[prop-2-enoyl(propyl)amino]propanoate
CID 134486342
pentyl 2-[pentyl(prop-2-enoyl)amino]acetate
CID 146324502
methyl 3-[butyl(prop-2-enoyl)amino]propanoate
CID 134486283
dodecyl 3-(dimethylamino)propanoate
CID 11483031
N-decyl-N-(2-ethoxyethyl)prop-2-enamide
CID 150859933
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
N-decyl-N-ethylprop-2-enamide;hydrazine
CID 158315253
ethyl 2-[butyl(prop-2-enoyl)amino]acetate
CID 134486294
octadecyl icosanoate;prop-2-en-1-amine
CID 174367703

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[butyl(prop-2-enoyl)amino]propanoate?
The IUPAC name of hexyl 3-[butyl(prop-2-enoyl)amino]propanoate (CID 134486285) is hexyl 3-[butyl(prop-2-enoyl)amino]propanoate.
What is the SMILES notation for hexyl 3-[butyl(prop-2-enoyl)amino]propanoate?
The canonical SMILES for hexyl 3-[butyl(prop-2-enoyl)amino]propanoate is C=CC(=O)N(CCCC)CCC(=O)OCCCCCC.
What is the InChIKey of hexyl 3-[butyl(prop-2-enoyl)amino]propanoate?
The InChIKey is KDAABGCZNHVYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-4-7-9-10-14-20-16(19)11-13-17(12-8-5-2)15(18)6-3/h6H,3-5,7-14H2,1-2H3.
What are the key properties of hexyl 3-[butyl(prop-2-enoyl)amino]propanoate?
hexyl 3-[butyl(prop-2-enoyl)amino]propanoate has a molecular weight of 283.41 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[butyl(prop-2-enoyl)amino]propanoate is sourced from PubChem (CID 134486285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).