(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

C15H24O3 — CID 14662916

IUPAC(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCOC(OC)C(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C15H24O3/c1-11-7-6-10-15(2,3)12(11)8-9-13(16)14(17-4)18-5/h7-9,12,14H,6,10H2,1-5H3/b9-8+
InChIKeyRXUJJCKVSPDQBM-CMDGGOBGSA-N
MW252.35 g/mol
LogP3.11
Rot. Bonds5

About (E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (PubChem CID 14662916) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
PubChem CID14662916
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCOC(OC)C(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C15H24O3/c1-11-7-6-10-15(2,3)12(11)8-9-13(16)14(17-4)18-5/h7-9,12,14H,6,10H2,1-5H3/b9-8+
InChIKeyRXUJJCKVSPDQBM-CMDGGOBGSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 162410361
Dihydroxy-alpha-ionone
CID 155818947
[2-Oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate
CID 90970088
(3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one
CID 23258837
(3E,8E,12E)-15,15-dimethoxy-8,12-dimethyl-5-propan-2-ylpentadeca-3,8,12-trien-2-one
CID 23266102
(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 100994578

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The IUPAC name of (E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (CID 14662916) is (E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is COC(OC)C(=O)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The InChIKey is RXUJJCKVSPDQBM-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H24O3/c1-11-7-6-10-15(2,3)12(11)8-9-13(16)14(17-4)18-5/h7-9,12,14H,6,10H2,1-5H3/b9-8+.
What are the key properties of (E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one has a molecular weight of 252.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 14662916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).