3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one

C14H22O — CID 101280492

IUPAC3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one
SMILESC/C=C\CC1=C(C)C(=O)CC(C)C1(C)C
InChIInChI=1S/C14H22O/c1-6-7-8-12-11(3)13(15)9-10(2)14(12,4)5/h6-7,10H,8-9H2,1-5H3/b7-6-
InChIKeyDUMCUPGEZUHJLS-SREVYHEPSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds2

About 3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one

3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one (PubChem CID 101280492) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one
PubChem CID101280492
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one
SMILESC/C=C\CC1=C(C)C(=O)CC(C)C1(C)C
InChIInChI=1S/C14H22O/c1-6-7-8-12-11(3)13(15)9-10(2)14(12,4)5/h6-7,10H,8-9H2,1-5H3/b7-6-
InChIKeyDUMCUPGEZUHJLS-SREVYHEPSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,4,5-trimethylcyclohexane-1,2-dione
CID 130029950
(4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101029127
[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 14633131
2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 161220128
1-[(E)-but-2-enyl]-7-methyl-1,4-diazepan-5-one
CID 131247245
3-[(E)-but-2-enyl]-5-hydroxy-5,7-dimethyl-4H-1-benzofuran-2,6-dione
CID 171120982
2-[2-(hydroxymethyl)-4,5,5-trimethylcyclopenten-1-yl]ethanol
CID 118625637
cis-(1R,3S)-1-[(1R)-3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 125121329
3-hydroxyimino-2,5,6,6-tetramethylcyclohexene-1-carbaldehyde
CID 88702995
(4aS,8R,8aR)-4,8-bis(hydroxymethyl)-3,4a,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 71460287
4-ethyl-3,5-dimethyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 10035584
ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one (CID 101280492) is 3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one is C/C=C\CC1=C(C)C(=O)CC(C)C1(C)C.
What is the InChIKey of 3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one?
The InChIKey is DUMCUPGEZUHJLS-SREVYHEPSA-N. The full InChI is InChI=1S/C14H22O/c1-6-7-8-12-11(3)13(15)9-10(2)14(12,4)5/h6-7,10H,8-9H2,1-5H3/b7-6-.
What are the key properties of 3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one?
3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-2-enyl]-2,4,4,5-tetramethylcyclohex-2-en-1-one is sourced from PubChem (CID 101280492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).