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

C26H40O2 — CID 77238031

IUPAC4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=C(C)CCCC1(C)C.CC(=O)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/2C13H20O/c2*1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h2*7-8H,5-6,9H2,1-4H3
InChIKeyIQPGMONESRXFRU-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.32
Rot. Bonds4

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

4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (PubChem CID 77238031) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
PubChem CID77238031
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1=C(C)CCCC1(C)C.CC(=O)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/2C13H20O/c2*1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h2*7-8H,5-6,9H2,1-4H3
InChIKeyIQPGMONESRXFRU-UHFFFAOYSA-N
XLogP7.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.32
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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Related Compounds

sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate
CID 158766157
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866
(3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one
CID 10801408

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (CID 77238031) is 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is CC(=O)C=CC1=C(C)CCCC1(C)C.CC(=O)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The InChIKey is IQPGMONESRXFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20O/c2*1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h2*7-8H,5-6,9H2,1-4H3.
What are the key properties of 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one has a molecular weight of 384.60 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 77238031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).