1-(2-dodecylaziridin-1-yl)prop-2-en-1-one

C17H31NO — CID 175146635

IUPAC1-(2-dodecylaziridin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC1CCCCCCCCCCCC
InChIInChI=1S/C17H31NO/c1-3-5-6-7-8-9-10-11-12-13-14-16-15-18(16)17(19)4-2/h4,16H,2-3,5-15H2,1H3
InChIKeyDNLVCSZYRPVDSR-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.69
Rot. Bonds12

About 1-(2-dodecylaziridin-1-yl)prop-2-en-1-one

1-(2-dodecylaziridin-1-yl)prop-2-en-1-one (PubChem CID 175146635) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-(2-dodecylaziridin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-dodecylaziridin-1-yl)prop-2-en-1-one
PubChem CID175146635
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name1-(2-dodecylaziridin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC1CCCCCCCCCCCC
InChIInChI=1S/C17H31NO/c1-3-5-6-7-8-9-10-11-12-13-14-16-15-18(16)17(19)4-2/h4,16H,2-3,5-15H2,1H3
InChIKeyDNLVCSZYRPVDSR-UHFFFAOYSA-N
XLogP4.69
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-decylaziridine-1-carboxamide
CID 175486597
ethyl 2-pentylaziridine-1-carboxylate
CID 86053424
1-(3-butylpyrrolidin-1-yl)prop-2-en-1-one
CID 177023076
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
1-(4,4-difluoro-2-propylpyrrolidin-1-yl)prop-2-en-1-one
CID 130426858
1-[3-amino-2-(methoxymethyl)azetidin-1-yl]prop-2-en-1-one
CID 155324931
2-nonylpiperidine-1-carboxylic acid
CID 69469776
1-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 167912648
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
CID 10971296
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578

Frequently Asked Questions

What is the IUPAC name of 1-(2-dodecylaziridin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-dodecylaziridin-1-yl)prop-2-en-1-one (CID 175146635) is 1-(2-dodecylaziridin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-dodecylaziridin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-dodecylaziridin-1-yl)prop-2-en-1-one is C=CC(=O)N1CC1CCCCCCCCCCCC.
What is the InChIKey of 1-(2-dodecylaziridin-1-yl)prop-2-en-1-one?
The InChIKey is DNLVCSZYRPVDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-3-5-6-7-8-9-10-11-12-13-14-16-15-18(16)17(19)4-2/h4,16H,2-3,5-15H2,1H3.
What are the key properties of 1-(2-dodecylaziridin-1-yl)prop-2-en-1-one?
1-(2-dodecylaziridin-1-yl)prop-2-en-1-one has a molecular weight of 265.44 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-dodecylaziridin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 175146635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).