(E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one

C13H20O — CID 135020252

IUPAC(E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one
SMILESC=C1C(/C=C/C(C)=O)CCCC1(C)C
InChIInChI=1S/C13H20O/c1-10(14)7-8-12-6-5-9-13(3,4)11(12)2/h7-8,12H,2,5-6,9H2,1,3-4H3/b8-7+
InChIKeyZJHDXAHRUMXTIA-BQYQJAHWSA-N
MW192.30 g/mol
LogP3.51
Rot. Bonds2

About (E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one

(E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one (PubChem CID 135020252) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one
PubChem CID135020252
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one
SMILESC=C1C(/C=C/C(C)=O)CCCC1(C)C
InChIInChI=1S/C13H20O/c1-10(14)7-8-12-6-5-9-13(3,4)11(12)2/h7-8,12H,2,5-6,9H2,1,3-4H3/b8-7+
InChIKeyZJHDXAHRUMXTIA-BQYQJAHWSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one
CID 130596270
4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
CID 57031902
4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 57031667
cis-(2S,6R)-2,4,4-trimethyl-6-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
CID 163004329
4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 85385435
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
4-[3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
CID 162945259
5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione
CID 131234014
(E)-4-[(1S,2R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 146180430
4-(2,2,3,6-tetramethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 57129952
4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 155254907
(E)-4-[(1R,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 102395529

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one?
The IUPAC name of (E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one (CID 135020252) is (E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one is C=C1C(/C=C/C(C)=O)CCCC1(C)C.
What is the InChIKey of (E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one?
The InChIKey is ZJHDXAHRUMXTIA-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20O/c1-10(14)7-8-12-6-5-9-13(3,4)11(12)2/h7-8,12H,2,5-6,9H2,1,3-4H3/b8-7+.
What are the key properties of (E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one?
(E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-dimethyl-2-methylidenecyclohexyl)but-3-en-2-one is sourced from PubChem (CID 135020252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).