hexyl 3-(prop-2-enoxycarbonylamino)propanoate

C13H23NO4 — CID 91691234

IUPAChexyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCC
InChIInChI=1S/C13H23NO4/c1-3-5-6-7-11-17-12(15)8-9-14-13(16)18-10-4-2/h4H,2-3,5-11H2,1H3,(H,14,16)
InChIKeyXINYMSULHNNZRJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds10

About hexyl 3-(prop-2-enoxycarbonylamino)propanoate

hexyl 3-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 91691234) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is hexyl 3-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namehexyl 3-(prop-2-enoxycarbonylamino)propanoate
PubChem CID91691234
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namehexyl 3-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)NCCC(=O)OCCCCCC
InChIInChI=1S/C13H23NO4/c1-3-5-6-7-11-17-12(15)8-9-14-13(16)18-10-4-2/h4H,2-3,5-11H2,1H3,(H,14,16)
InChIKeyXINYMSULHNNZRJ-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

beta-Alanine, N-allyloxycarbonyl-, nonyl ester
CID 91691235
beta-Alanine, N-allyloxycarbonyl-, heptyl ester
CID 91691251
beta-Alanine, N-allyloxycarbonyl-, undecyl ester
CID 91691269
beta-Alanine, N-allyloxycarbonyl-, octyl ester
CID 91691270
beta-Alanine, N-allyloxycarbonyl-, decyl ester
CID 91691271
beta-Alanine, N-allyloxycarbonyl-, pentadecyl ester
CID 91691274
beta-Alanine, N-allyloxycarbonyl-, allyl ester
CID 91691278
beta-Alanine, N-allyloxycarbonyl-, dodecyl ester
CID 91691300
beta-Alanine, N-allyloxycarbonyl-, tetradecyl ester
CID 91691302
beta-Alanine, N-allyloxycarbonyl-, hexadecyl ester
CID 91709755
beta-Alanine, N-allyloxycarbonyl-, octadecyl ester
CID 91709758
beta-Alanine, N-allyloxycarbonyl-, heptadecyl ester
CID 91742648

Frequently Asked Questions

What is the IUPAC name of hexyl 3-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of hexyl 3-(prop-2-enoxycarbonylamino)propanoate (CID 91691234) is hexyl 3-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for hexyl 3-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for hexyl 3-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 3-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is XINYMSULHNNZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-5-6-7-11-17-12(15)8-9-14-13(16)18-10-4-2/h4H,2-3,5-11H2,1H3,(H,14,16).
What are the key properties of hexyl 3-(prop-2-enoxycarbonylamino)propanoate?
hexyl 3-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 91691234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).