4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one

C14H22N2O — CID 70260588

IUPAC4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one
SMILESCC(=O)C=CC1=CCC(N(C)C)(N(C)C)C=C1
InChIInChI=1S/C14H22N2O/c1-12(17)6-7-13-8-10-14(11-9-13,15(2)3)16(4)5/h6-10H,11H2,1-5H3
InChIKeySMYMTTOEGDEYHU-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.84
Rot. Bonds4

About 4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one

4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one (PubChem CID 70260588) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one
PubChem CID70260588
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one
SMILESCC(=O)C=CC1=CCC(N(C)C)(N(C)C)C=C1
InChIInChI=1S/C14H22N2O/c1-12(17)6-7-13-8-10-14(11-9-13,15(2)3)16(4)5/h6-10H,11H2,1-5H3
InChIKeySMYMTTOEGDEYHU-UHFFFAOYSA-N
XLogP1.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one?
The IUPAC name of 4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one (CID 70260588) is 4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one.
What is the SMILES notation for 4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one?
The canonical SMILES for 4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one is CC(=O)C=CC1=CCC(N(C)C)(N(C)C)C=C1.
What is the InChIKey of 4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one?
The InChIKey is SMYMTTOEGDEYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-12(17)6-7-13-8-10-14(11-9-13,15(2)3)16(4)5/h6-10H,11H2,1-5H3.
What are the key properties of 4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one?
4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one has a molecular weight of 234.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one is sourced from PubChem (CID 70260588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).