hexyl 2-oxo-2-(prop-2-enylamino)acetate

C11H19NO3 — CID 6420268

IUPAChexyl 2-oxo-2-(prop-2-enylamino)acetate
SMILESC=CCNC(=O)C(=O)OCCCCCC
InChIInChI=1S/C11H19NO3/c1-3-5-6-7-9-15-11(14)10(13)12-8-4-2/h4H,2-3,5-9H2,1H3,(H,12,13)
InChIKeyBRDFZJHDNQHQNL-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds7

About hexyl 2-oxo-2-(prop-2-enylamino)acetate

hexyl 2-oxo-2-(prop-2-enylamino)acetate (PubChem CID 6420268) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is hexyl 2-oxo-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Namehexyl 2-oxo-2-(prop-2-enylamino)acetate
PubChem CID6420268
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namehexyl 2-oxo-2-(prop-2-enylamino)acetate
SMILESC=CCNC(=O)C(=O)OCCCCCC
InChIInChI=1S/C11H19NO3/c1-3-5-6-7-9-15-11(14)10(13)12-8-4-2/h4H,2-3,5-9H2,1H3,(H,12,13)
InChIKeyBRDFZJHDNQHQNL-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(prop-2-enylamino)ethyl] octanoate
CID 178306607
Acetic acid, 2-oxo-2-(2-propen-1-ylamino)-, ethyl ester
CID 6420265
Oxalic acid, monoamide, N-allyl-, pentyl ester
CID 6420267
Oxalic acid, monoamide, N-allyl-, isohexyl ester
CID 6420239
Oxalic acid, monoamide, N-allyl-, propyl ester
CID 6420266
Oxalic acid, monoamide, N-allyl-, nonyl ester
CID 6420269
Oxalic acid, monoamide, N-allyl-, isobutyl ester
CID 6420270
Oxalic acid, monoamide, N-allyl-, octyl ester
CID 6420271
Oxalic acid, monoamide, n-propyl, hexyl ester
CID 6420423
Oxalic acid, monoamide, n-butyl-, hexyl ester
CID 6420827
Oxalic acid, monoamide, N-allyl-, undecyl ester
CID 6421346
Oxalic acid, monoamide, N-allyl-, dodecyl ester
CID 6421347

Frequently Asked Questions

What is the IUPAC name of hexyl 2-oxo-2-(prop-2-enylamino)acetate?
The IUPAC name of hexyl 2-oxo-2-(prop-2-enylamino)acetate (CID 6420268) is hexyl 2-oxo-2-(prop-2-enylamino)acetate.
What is the SMILES notation for hexyl 2-oxo-2-(prop-2-enylamino)acetate?
The canonical SMILES for hexyl 2-oxo-2-(prop-2-enylamino)acetate is C=CCNC(=O)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-oxo-2-(prop-2-enylamino)acetate?
The InChIKey is BRDFZJHDNQHQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-5-6-7-9-15-11(14)10(13)12-8-4-2/h4H,2-3,5-9H2,1H3,(H,12,13).
What are the key properties of hexyl 2-oxo-2-(prop-2-enylamino)acetate?
hexyl 2-oxo-2-(prop-2-enylamino)acetate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-oxo-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 6420268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).