(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate

C15H22O3 — CID 131706774

IUPAC(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
SMILESCC=CC(=O)C1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C15H22O3/c1-6-7-13(17)14-10(2)8-12(18-11(3)16)9-15(14,4)5/h6-7,12H,8-9H2,1-5H3
InChIKeyDXCWYEWUFIWPQN-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds3

About (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate

(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate (PubChem CID 131706774) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
PubChem CID131706774
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
SMILESCC=CC(=O)C1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C15H22O3/c1-6-7-13(17)14-10(2)8-12(18-11(3)16)9-15(14,4)5/h6-7,12H,8-9H2,1-5H3
InChIKeyDXCWYEWUFIWPQN-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 54401094
[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 22801677
[3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate
CID 102574608
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] acetate
CID 73425495
(E)-2-methyl-1-[(4S)-2,4,6,6-tetramethylcyclohexen-1-yl]but-2-en-1-one
CID 70588102
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 20831137
[4-[(1E,3E,5E,7E,9E,11Z,13Z,15E,17E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 5380126
1-(3-bromo-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
CID 54412118
3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 23330256
[(3S,3aR,7S,8aR,9aR)-3,5,8a-trimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate
CID 12048078
[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate
CID 139114406
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923

Frequently Asked Questions

What is the IUPAC name of (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate (CID 131706774) is (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate is CC=CC(=O)C1=C(C)CC(OC(C)=O)CC1(C)C.
What is the InChIKey of (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
The InChIKey is DXCWYEWUFIWPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-7-13(17)14-10(2)8-12(18-11(3)16)9-15(14,4)5/h6-7,12H,8-9H2,1-5H3.
What are the key properties of (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 131706774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).