(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one

C16H26O3 — CID 100994578

IUPAC(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCOC(CC(=O)/C=C/C1C(C)=CCCC1(C)C)OC
InChIInChI=1S/C16H26O3/c1-12-7-6-10-16(2,3)14(12)9-8-13(17)11-15(18-4)19-5/h7-9,14-15H,6,10-11H2,1-5H3/b9-8+
InChIKeyZRPRHCQDVIYXCA-CMDGGOBGSA-N
MW266.38 g/mol
LogP3.50
Rot. Bonds6

About (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one

(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (PubChem CID 100994578) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
PubChem CID100994578
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCOC(CC(=O)/C=C/C1C(C)=CCCC1(C)C)OC
InChIInChI=1S/C16H26O3/c1-12-7-6-10-16(2,3)14(12)9-8-13(17)11-15(18-4)19-5/h7-9,14-15H,6,10-11H2,1-5H3/b9-8+
InChIKeyZRPRHCQDVIYXCA-CMDGGOBGSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.50
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)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
CID 11140077
(4e,6e,8e)-1,1-Dimethoxy-7-methyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-4,6,8-trien-3-one
CID 14214172
(5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 134897808
(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 14662916
1,1-Diethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one
CID 164041359
(4aR)-3-(dimethoxymethyl)-4a,8,8-trimethyl-7H-naphthalen-2-one
CID 101638139

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The IUPAC name of (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (CID 100994578) is (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The canonical SMILES for (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is COC(CC(=O)/C=C/C1C(C)=CCCC1(C)C)OC.
What is the InChIKey of (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The InChIKey is ZRPRHCQDVIYXCA-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H26O3/c1-12-7-6-10-16(2,3)14(12)9-8-13(17)11-15(18-4)19-5/h7-9,14-15H,6,10-11H2,1-5H3/b9-8+.
What are the key properties of (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one has a molecular weight of 266.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is sourced from PubChem (CID 100994578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).