4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one

C13H18O2 — CID 15624536

IUPAC4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one
SMILESC/C=C/C(=O)C1=C(C)CC(=O)CC1(C)C
InChIInChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyIVBOBZYOBZBYMI-AATRIKPKSA-N
MW206.28 g/mol
LogP2.84
Rot. Bonds2

About 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one

4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one (PubChem CID 15624536) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one
PubChem CID15624536
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one
SMILESC/C=C/C(=O)C1=C(C)CC(=O)CC1(C)C
InChIInChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyIVBOBZYOBZBYMI-AATRIKPKSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.84
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

beta-DAMASCONE
CID 5374527
Ketoisophorone
CID 62374
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 5366077
1-(5,5-Dimethylcyclohexen-1-yl)pent-4-en-1-one
CID 92606
Dihydrodehydro-beta-ionone
CID 577126
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butenone
CID 62002
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
CID 32052
(E)-1-(2,4,4-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
CID 6438067
(Z)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
CID 6436548
beta-Damascone, (Z)-
CID 1616260
1,4,4,7a-Tetramethyl-1,4,5,7a-tetrahydro-2H-inden-2-one
CID 85517881
Enokipodin B
CID 11288067

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one?
The IUPAC name of 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one (CID 15624536) is 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one.
What is the SMILES notation for 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one?
The canonical SMILES for 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one is C/C=C/C(=O)C1=C(C)CC(=O)CC1(C)C.
What is the InChIKey of 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one?
The InChIKey is IVBOBZYOBZBYMI-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6H,7-8H2,1-4H3/b6-5+.
What are the key properties of 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one?
4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one is sourced from PubChem (CID 15624536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).