heptyl 2-oxo-2-(propylamino)acetate

C12H23NO3 — CID 6420424

IUPACheptyl 2-oxo-2-(propylamino)acetate
SMILESCCCCCCCOC(=O)C(=O)NCCC
InChIInChI=1S/C12H23NO3/c1-3-5-6-7-8-10-16-12(15)11(14)13-9-4-2/h3-10H2,1-2H3,(H,13,14)
InChIKeyNMAPZKFDOVZRKM-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.03
Rot. Bonds8

About heptyl 2-oxo-2-(propylamino)acetate

heptyl 2-oxo-2-(propylamino)acetate (PubChem CID 6420424) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is heptyl 2-oxo-2-(propylamino)acetate.

Molecular Properties

Compound Nameheptyl 2-oxo-2-(propylamino)acetate
PubChem CID6420424
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameheptyl 2-oxo-2-(propylamino)acetate
SMILESCCCCCCCOC(=O)C(=O)NCCC
InChIInChI=1S/C12H23NO3/c1-3-5-6-7-8-10-16-12(15)11(14)13-9-4-2/h3-10H2,1-2H3,(H,13,14)
InChIKeyNMAPZKFDOVZRKM-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.03
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'}

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Related Compounds

Acetic acid, (diethylamino)oxo-, heptyl ester
CID 3042717
Acetic acid, (diethylamino)oxo-, octyl ester
CID 3042718
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
Oxalic acid, monoamide, n-propyl, propyl ester
CID 6420314
Oxalic acid, monoamide, N-(2-octyl)-, ethyl ester
CID 4778009
Oxalic acid, monoamide, N-allyl-, nonyl ester
CID 6420269
Oxalic acid, monoamide, N-allyl-, octyl ester
CID 6420271
Oxalic acid, monoamide, n-propyl, undecyl ester
CID 6420321
Oxalic acid, monoamide, n-propyl, tridecyl ester
CID 6420322
Oxalic acid, monoamide, n-propyl, isohexyl ester
CID 6420328
Oxalic acid, monoamide, n-propyl, dodecyl ester
CID 6420329
Oxalic acid, monoamide, n-propyl, pentadecyl ester
CID 6420342

Frequently Asked Questions

What is the IUPAC name of heptyl 2-oxo-2-(propylamino)acetate?
The IUPAC name of heptyl 2-oxo-2-(propylamino)acetate (CID 6420424) is heptyl 2-oxo-2-(propylamino)acetate.
What is the SMILES notation for heptyl 2-oxo-2-(propylamino)acetate?
The canonical SMILES for heptyl 2-oxo-2-(propylamino)acetate is CCCCCCCOC(=O)C(=O)NCCC.
What is the InChIKey of heptyl 2-oxo-2-(propylamino)acetate?
The InChIKey is NMAPZKFDOVZRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-5-6-7-8-10-16-12(15)11(14)13-9-4-2/h3-10H2,1-2H3,(H,13,14).
What are the key properties of heptyl 2-oxo-2-(propylamino)acetate?
heptyl 2-oxo-2-(propylamino)acetate has a molecular weight of 229.32 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-oxo-2-(propylamino)acetate is sourced from PubChem (CID 6420424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).