heptyl 2-iminopropanoate

C10H19NO2 — CID 174678170

IUPACheptyl 2-iminopropanoate
SMILES[H]/N=C(\C)C(=O)OCCCCCCC
InChIInChI=1S/C10H19NO2/c1-3-4-5-6-7-8-13-10(12)9(2)11/h11H,3-8H2,1-2H3/b11-9+
InChIKeyVGPIVKUDJJHXOC-PKNBQFBNSA-N
MW185.27 g/mol
LogP2.54
Rot. Bonds7

About heptyl 2-iminopropanoate

heptyl 2-iminopropanoate (PubChem CID 174678170) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is heptyl 2-iminopropanoate.

Molecular Properties

Compound Nameheptyl 2-iminopropanoate
PubChem CID174678170
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nameheptyl 2-iminopropanoate
SMILES[H]/N=C(\C)C(=O)OCCCCCCC
InChIInChI=1S/C10H19NO2/c1-3-4-5-6-7-8-13-10(12)9(2)11/h11H,3-8H2,1-2H3/b11-9+
InChIKeyVGPIVKUDJJHXOC-PKNBQFBNSA-N
XLogP2.54
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ditridecyl oxalate
CID 18377796
tetradecyl 3-amino-2-iminopropanoate
CID 90710593
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
decyl 2,3-dimethylbut-2-enoate
CID 146279966
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
2-(3-methylbutyl)pentadecyl 2-iminopropanoate
CID 175594548
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326

Frequently Asked Questions

What is the IUPAC name of heptyl 2-iminopropanoate?
The IUPAC name of heptyl 2-iminopropanoate (CID 174678170) is heptyl 2-iminopropanoate.
What is the SMILES notation for heptyl 2-iminopropanoate?
The canonical SMILES for heptyl 2-iminopropanoate is [H]/N=C(\C)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-iminopropanoate?
The InChIKey is VGPIVKUDJJHXOC-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-4-5-6-7-8-13-10(12)9(2)11/h11H,3-8H2,1-2H3/b11-9+.
What are the key properties of heptyl 2-iminopropanoate?
heptyl 2-iminopropanoate has a molecular weight of 185.27 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-iminopropanoate is sourced from PubChem (CID 174678170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).