heptyl octanimidate

C15H31NO — CID 18721401

IUPACheptyl octanimidate
SMILES[H]/N=C(\CCCCCCC)OCCCCCCC
InChIInChI=1S/C15H31NO/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h16H,3-14H2,1-2H3/b16-15+
InChIKeyZKIPXASCRDFWIT-FOCLMDBBSA-N
MW241.42 g/mol
LogP5.31
Rot. Bonds12

About heptyl octanimidate

heptyl octanimidate (PubChem CID 18721401) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is heptyl octanimidate.

Molecular Properties

Compound Nameheptyl octanimidate
PubChem CID18721401
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Nameheptyl octanimidate
SMILES[H]/N=C(\CCCCCCC)OCCCCCCC
InChIInChI=1S/C15H31NO/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h16H,3-14H2,1-2H3/b16-15+
InChIKeyZKIPXASCRDFWIT-FOCLMDBBSA-N
XLogP5.31
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.42
LogP ≤ 55.31
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'}

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Related Compounds

hexyl propanimidate
CID 148667462
tetradecyl propanimidate;hydrobromide
CID 173155619
4-dodecoxy-4-iminobutanoic acid
CID 174501852
2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate
CID 162451206
butyl 3-butoxypropanimidate;hydrobromide
CID 162138066
1-oct-1-en-2-yloxydodecane
CID 58247133
heptyl 2-iminopropanoate
CID 174678170
4-hexoxybutanimidamide
CID 29003057
butyl 2-cyanoethanimidate
CID 89030633
tetracosyl tetracontanoate
CID 168953173
6-O-heptyl 1-O-hexyl hexanedioate
CID 91714009
heptyl nonadecanoate
CID 159603611

Frequently Asked Questions

What is the IUPAC name of heptyl octanimidate?
The IUPAC name of heptyl octanimidate (CID 18721401) is heptyl octanimidate.
What is the SMILES notation for heptyl octanimidate?
The canonical SMILES for heptyl octanimidate is [H]/N=C(\CCCCCCC)OCCCCCCC.
What is the InChIKey of heptyl octanimidate?
The InChIKey is ZKIPXASCRDFWIT-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H31NO/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h16H,3-14H2,1-2H3/b16-15+.
What are the key properties of heptyl octanimidate?
heptyl octanimidate has a molecular weight of 241.42 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl octanimidate is sourced from PubChem (CID 18721401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).