[(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one

C28H42O3 — CID 158116241

IUPAC[(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
SMILESC=C(/C=C/[C@@H]1C(C)=CCCC1(C)C)OC(C)=O.CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C15H22O2.C13H20O/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-9,14H,2,6,10H2,1,3-5H3;6-8,12H,5,9H2,1-4H3/b9-8+;8-7+/t14-;12-/m11/s1
InChIKeyFRAPKYKKXAXRHQ-DDNNYUETSA-N
MW426.64 g/mol
LogP7.52
Rot. Bonds5

About [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one

[(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one (PubChem CID 158116241) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name[(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
PubChem CID158116241
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name[(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
SMILESC=C(/C=C/[C@@H]1C(C)=CCCC1(C)C)OC(C)=O.CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C15H22O2.C13H20O/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-9,14H,2,6,10H2,1,3-5H3;6-8,12H,5,9H2,1-4H3/b9-8+;8-7+/t14-;12-/m11/s1
InChIKeyFRAPKYKKXAXRHQ-DDNNYUETSA-N
XLogP7.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one?
The IUPAC name of [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one (CID 158116241) is [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one.
What is the SMILES notation for [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one?
The canonical SMILES for [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one is C=C(/C=C/[C@@H]1C(C)=CCCC1(C)C)OC(C)=O.CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C.
What is the InChIKey of [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one?
The InChIKey is FRAPKYKKXAXRHQ-DDNNYUETSA-N. The full InChI is InChI=1S/C15H22O2.C13H20O/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16;1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-9,14H,2,6,10H2,1,3-5H3;6-8,12H,5,9H2,1-4H3/b9-8+;8-7+/t14-;12-/m11/s1.
What are the key properties of [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one?
[(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one has a molecular weight of 426.64 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]buta-1,3-dien-2-yl] acetate;(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one is sourced from PubChem (CID 158116241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).