hexyl propanimidate

C9H19NO — CID 148667462

IUPAChexyl propanimidate
SMILES[H]/N=C(\CC)OCCCCCC
InChIInChI=1S/C9H19NO/c1-3-5-6-7-8-11-9(10)4-2/h10H,3-8H2,1-2H3/b10-9+
InChIKeyNPAHQCLWONSZRJ-MDZDMXLPSA-N
MW157.26 g/mol
LogP2.97
Rot. Bonds6

About hexyl propanimidate

hexyl propanimidate (PubChem CID 148667462) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is hexyl propanimidate.

Molecular Properties

Compound Namehexyl propanimidate
PubChem CID148667462
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Namehexyl propanimidate
SMILES[H]/N=C(\CC)OCCCCCC
InChIInChI=1S/C9H19NO/c1-3-5-6-7-8-11-9(10)4-2/h10H,3-8H2,1-2H3/b10-9+
InChIKeyNPAHQCLWONSZRJ-MDZDMXLPSA-N
XLogP2.97
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze hexyl propanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetradecyl propanimidate;hydrobromide
CID 173155619
heptyl octanimidate
CID 18721401
4-dodecoxy-4-iminobutanoic acid
CID 174501852
heptyl 2-iminopropanoate
CID 174678170
butyl 2-cyanoethanimidate
CID 89030633
butyl 3-butoxypropanimidate;hydrobromide
CID 162138066
2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate
CID 162451206
1-but-1-en-2-yloxyhexane
CID 57257919
tetradecyl 3-amino-2-iminopropanoate
CID 90710593
hexoxycarbonyl hexyl carbonate
CID 18974231
4-hexoxybutanimidamide
CID 29003057
ditridecyl oxalate
CID 18377796

Frequently Asked Questions

What is the IUPAC name of hexyl propanimidate?
The IUPAC name of hexyl propanimidate (CID 148667462) is hexyl propanimidate.
What is the SMILES notation for hexyl propanimidate?
The canonical SMILES for hexyl propanimidate is [H]/N=C(\CC)OCCCCCC.
What is the InChIKey of hexyl propanimidate?
The InChIKey is NPAHQCLWONSZRJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H19NO/c1-3-5-6-7-8-11-9(10)4-2/h10H,3-8H2,1-2H3/b10-9+.
What are the key properties of hexyl propanimidate?
hexyl propanimidate has a molecular weight of 157.26 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl propanimidate is sourced from PubChem (CID 148667462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).