(Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one

C14H23NO — CID 168751274

IUPAC(Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one
SMILESC/C(=C/N(C)C)C(=O)C12CCC(CC1)CC2
InChIInChI=1S/C14H23NO/c1-11(10-15(2)3)13(16)14-7-4-12(5-8-14)6-9-14/h10,12H,4-9H2,1-3H3/b11-10-
InChIKeyNITQJNUJNAMHSA-KHPPLWFESA-N
MW221.34 g/mol
LogP2.99
Rot. Bonds3

About (Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one

(Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one (PubChem CID 168751274) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one
PubChem CID168751274
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one
SMILESC/C(=C/N(C)C)C(=O)C12CCC(CC1)CC2
InChIInChI=1S/C14H23NO/c1-11(10-15(2)3)13(16)14-7-4-12(5-8-14)6-9-14/h10,12H,4-9H2,1-3H3/b11-10-
InChIKeyNITQJNUJNAMHSA-KHPPLWFESA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.99
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 (Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one?
The IUPAC name of (Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one (CID 168751274) is (Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one is C/C(=C/N(C)C)C(=O)C12CCC(CC1)CC2.
What is the InChIKey of (Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one?
The InChIKey is NITQJNUJNAMHSA-KHPPLWFESA-N. The full InChI is InChI=1S/C14H23NO/c1-11(10-15(2)3)13(16)14-7-4-12(5-8-14)6-9-14/h10,12H,4-9H2,1-3H3/b11-10-.
What are the key properties of (Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one?
(Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one has a molecular weight of 221.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-bicyclo[2.2.2]octanyl)-3-(dimethylamino)-2-methylprop-2-en-1-one is sourced from PubChem (CID 168751274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).