1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one

C18H33NO — CID 102412122

IUPAC1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one
SMILESC=C1N(CCCCCCCCCCCC)C(=O)C1(C)C
InChIInChI=1S/C18H33NO/c1-5-6-7-8-9-10-11-12-13-14-15-19-16(2)18(3,4)17(19)20/h2,5-15H2,1,3-4H3
InChIKeyFIBHSTPCLUPGOD-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.29
Rot. Bonds11

About 1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one

1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one (PubChem CID 102412122) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one.

Molecular Properties

Compound Name1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one
PubChem CID102412122
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one
SMILESC=C1N(CCCCCCCCCCCC)C(=O)C1(C)C
InChIInChI=1S/C18H33NO/c1-5-6-7-8-9-10-11-12-13-14-15-19-16(2)18(3,4)17(19)20/h2,5-15H2,1,3-4H3
InChIKeyFIBHSTPCLUPGOD-UHFFFAOYSA-N
XLogP5.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one?
The IUPAC name of 1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one (CID 102412122) is 1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one.
What is the SMILES notation for 1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one?
The canonical SMILES for 1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one is C=C1N(CCCCCCCCCCCC)C(=O)C1(C)C.
What is the InChIKey of 1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one?
The InChIKey is FIBHSTPCLUPGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-5-6-7-8-9-10-11-12-13-14-15-19-16(2)18(3,4)17(19)20/h2,5-15H2,1,3-4H3.
What are the key properties of 1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one?
1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one has a molecular weight of 279.47 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3,3-dimethyl-4-methylideneazetidin-2-one is sourced from PubChem (CID 102412122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).