4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one

C13H18O — CID 528763

IUPAC4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=C(C)C=CCC1(C)C
InChIInChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3
InChIKeyUWWCASOGCPOGJP-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.43
Rot. Bonds2

About 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one

4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one (PubChem CID 528763) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
PubChem CID528763
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=C(C)C=CCC1(C)C
InChIInChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3
InChIKeyUWWCASOGCPOGJP-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.43
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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Related Compounds

(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
CID 5280867
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate
CID 20839569
(2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal
CID 102131023
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 6436043
1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 71295763
3-methyl-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
CID 23338047
(E)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)pent-1-en-3-one
CID 110176514
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 11180552
2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-1,3-diene
CID 163057366
(E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal
CID 141487272
6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
CID 71188518
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one?
The IUPAC name of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one (CID 528763) is 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one?
The canonical SMILES for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one is CC(=O)C=CC1=C(C)C=CCC1(C)C.
What is the InChIKey of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one?
The InChIKey is UWWCASOGCPOGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3.
What are the key properties of 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one?
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one is sourced from PubChem (CID 528763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).