3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

C14H20O — CID 23338047

IUPAC3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C14H20O/c1-10(2)9-12(15)13-11(3)7-6-8-14(13,4)5/h6-7,9H,8H2,1-5H3
InChIKeyXAUPIHDTUISLGI-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.82
Rot. Bonds2

About 3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one (PubChem CID 23338047) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
PubChem CID23338047
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C14H20O/c1-10(2)9-12(15)13-11(3)7-6-8-14(13,4)5/h6-7,9H,8H2,1-5H3
InChIKeyXAUPIHDTUISLGI-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one (CID 23338047) is 3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one is CC(C)=CC(=O)C1=C(C)C=CCC1(C)C.
What is the InChIKey of 3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
The InChIKey is XAUPIHDTUISLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-10(2)9-12(15)13-11(3)7-6-8-14(13,4)5/h6-7,9H,8H2,1-5H3.
What are the key properties of 3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one has a molecular weight of 204.31 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one is sourced from PubChem (CID 23338047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).