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

C13H20O — CID 175456194

IUPAC(Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one
SMILESC/C=C\C(=O)C1=C(C)C(C)(C)CCC1
InChIInChI=1S/C13H20O/c1-5-7-12(14)11-8-6-9-13(3,4)10(11)2/h5,7H,6,8-9H2,1-4H3/b7-5-
InChIKeyFYOLMFWUIXBNDC-ALCCZGGFSA-N
MW192.30 g/mol
LogP3.66
Rot. Bonds2

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

(Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one (PubChem CID 175456194) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one
PubChem CID175456194
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one
SMILESC/C=C\C(=O)C1=C(C)C(C)(C)CCC1
InChIInChI=1S/C13H20O/c1-5-7-12(14)11-8-6-9-13(3,4)10(11)2/h5,7H,6,8-9H2,1-4H3/b7-5-
InChIKeyFYOLMFWUIXBNDC-ALCCZGGFSA-N
XLogP3.66
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 ≤ 53.66
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

4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 85385435
1-(2,3,3-trimethylcyclohexen-1-yl)butane-1,3-dione
CID 175386299
1-(2-ethylcyclohepten-1-yl)but-2-en-1-one
CID 69166734
(E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 15462329
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
2,3-di(but-2-enoyl)cyclopent-2-en-1-one
CID 141002054
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one
CID 23338010
1-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
CID 54412118
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 23330256
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one?
The IUPAC name of (Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one (CID 175456194) is (Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one?
The canonical SMILES for (Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one is C/C=C\C(=O)C1=C(C)C(C)(C)CCC1.
What is the InChIKey of (Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one?
The InChIKey is FYOLMFWUIXBNDC-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H20O/c1-5-7-12(14)11-8-6-9-13(3,4)10(11)2/h5,7H,6,8-9H2,1-4H3/b7-5-.
What are the key properties of (Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one?
(Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one is sourced from PubChem (CID 175456194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).