1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one

C14H23NO — CID 70456447

IUPAC1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one
SMILESCC(=O)CC1=C(N(C)C)C(C)C(C)(C)C=C1
InChIInChI=1S/C14H23NO/c1-10(16)9-12-7-8-14(3,4)11(2)13(12)15(5)6/h7-8,11H,9H2,1-6H3
InChIKeyUJDBFIRTYHFGAR-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.01
Rot. Bonds3

About 1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one

1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one (PubChem CID 70456447) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one
PubChem CID70456447
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one
SMILESCC(=O)CC1=C(N(C)C)C(C)C(C)(C)C=C1
InChIInChI=1S/C14H23NO/c1-10(16)9-12-7-8-14(3,4)11(2)13(12)15(5)6/h7-8,11H,9H2,1-6H3
InChIKeyUJDBFIRTYHFGAR-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one?
The IUPAC name of 1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one (CID 70456447) is 1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one?
The canonical SMILES for 1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one is CC(=O)CC1=C(N(C)C)C(C)C(C)(C)C=C1.
What is the InChIKey of 1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one?
The InChIKey is UJDBFIRTYHFGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-10(16)9-12-7-8-14(3,4)11(2)13(12)15(5)6/h7-8,11H,9H2,1-6H3.
What are the key properties of 1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one?
1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one has a molecular weight of 221.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3,4,4-trimethylcyclohexa-1,5-dien-1-yl]propan-2-one is sourced from PubChem (CID 70456447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).