dodecan-2-yl propanimidate

C15H31NO — CID 172567019

IUPACdodecan-2-yl propanimidate
SMILES[H]/N=C(\CC)OC(C)CCCCCCCCCC
InChIInChI=1S/C15H31NO/c1-4-6-7-8-9-10-11-12-13-14(3)17-15(16)5-2/h14,16H,4-13H2,1-3H3/b16-15+
InChIKeyUPSCJZKZFQEJTJ-FOCLMDBBSA-N
MW241.42 g/mol
LogP5.31
Rot. Bonds11

About dodecan-2-yl propanimidate

dodecan-2-yl propanimidate (PubChem CID 172567019) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is dodecan-2-yl propanimidate.

Molecular Properties

Compound Namedodecan-2-yl propanimidate
PubChem CID172567019
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Namedodecan-2-yl propanimidate
SMILES[H]/N=C(\CC)OC(C)CCCCCCCCCC
InChIInChI=1S/C15H31NO/c1-4-6-7-8-9-10-11-12-13-14(3)17-15(16)5-2/h14,16H,4-13H2,1-3H3/b16-15+
InChIKeyUPSCJZKZFQEJTJ-FOCLMDBBSA-N
XLogP5.31
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
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

[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
decan-2-yl 2-hydroxypropanoate
CID 118918104
heptadecan-2-yl hydrogen carbonate
CID 87300493
pentacosan-2-yl acetate
CID 173416941
propan-2-yl octadecanimidate;hydrochloride
CID 86164447
dodecan-2-yl carbamate
CID 87166225
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
tetradecyl propanimidate;hydrobromide
CID 173155619
nonan-2-yl carbamate
CID 19093303
di(octan-2-yloxy)-oxoazanium
CID 57229346
octadecan-2-yl 2-methylnonadecanoate
CID 58960721

Frequently Asked Questions

What is the IUPAC name of dodecan-2-yl propanimidate?
The IUPAC name of dodecan-2-yl propanimidate (CID 172567019) is dodecan-2-yl propanimidate.
What is the SMILES notation for dodecan-2-yl propanimidate?
The canonical SMILES for dodecan-2-yl propanimidate is [H]/N=C(\CC)OC(C)CCCCCCCCCC.
What is the InChIKey of dodecan-2-yl propanimidate?
The InChIKey is UPSCJZKZFQEJTJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H31NO/c1-4-6-7-8-9-10-11-12-13-14(3)17-15(16)5-2/h14,16H,4-13H2,1-3H3/b16-15+.
What are the key properties of dodecan-2-yl propanimidate?
dodecan-2-yl propanimidate has a molecular weight of 241.42 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-2-yl propanimidate is sourced from PubChem (CID 172567019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).