(E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

C18H27NO2 — CID 126551406

IUPAC(E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC(=O)CC1CN(C(=O)/C=C/C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C18H27NO2/c1-13-6-5-9-18(3,4)16(13)7-8-17(21)19-11-15(12-19)10-14(2)20/h7-8,15H,5-6,9-12H2,1-4H3/b8-7+
InChIKeyJBJSNLLTNIAMRP-BQYQJAHWSA-N
MW289.42 g/mol
LogP3.51
Rot. Bonds4

About (E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

(E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (PubChem CID 126551406) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
PubChem CID126551406
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC(=O)CC1CN(C(=O)/C=C/C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C18H27NO2/c1-13-6-5-9-18(3,4)16(13)7-8-17(21)19-11-15(12-19)10-14(2)20/h7-8,15H,5-6,9-12H2,1-4H3/b8-7+
InChIKeyJBJSNLLTNIAMRP-BQYQJAHWSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (CID 126551406) is (E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is CC(=O)CC1CN(C(=O)/C=C/C2=C(C)CCCC2(C)C)C1.
What is the InChIKey of (E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The InChIKey is JBJSNLLTNIAMRP-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-6-5-9-18(3,4)16(13)7-8-17(21)19-11-15(12-19)10-14(2)20/h7-8,15H,5-6,9-12H2,1-4H3/b8-7+.
What are the key properties of (E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
(E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(2-oxopropyl)azetidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126551406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).