(E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one

C16H26O2 — CID 121352128

IUPAC(E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
SMILESCOC(C)CC(=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O2/c1-12-7-6-10-16(3,4)15(12)9-8-14(17)11-13(2)18-5/h8-9,13H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyUXFJDBWUPUEVLD-CMDGGOBGSA-N
MW250.38 g/mol
LogP4.06
Rot. Bonds5

About (E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one

(E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one (PubChem CID 121352128) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one.

Molecular Properties

Compound Name(E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
PubChem CID121352128
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
SMILESCOC(C)CC(=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C16H26O2/c1-12-7-6-10-16(3,4)15(12)9-8-14(17)11-13(2)18-5/h8-9,13H,6-7,10-11H2,1-5H3/b9-8+
InChIKeyUXFJDBWUPUEVLD-CMDGGOBGSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Epoxy-beta-ionone
CID 129689900
(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
CID 11140077
methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate
CID 14261439
(E)-5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 15600437
(4e,6e,8e)-1,1-Dimethoxy-7-methyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-4,6,8-trien-3-one
CID 14214172
(E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal
CID 15480850
5-(2,6,6-Trimethylcyclohexen-1-yl)-4-penten-3-on-1-al
CID 53757478
3-Ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-YL)butan-1-one
CID 71374887
(E)-4-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 20315804
4-(4-Methoxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
CID 53843849
Methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate
CID 54333099
5-Hydroxy-1-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-1-en-3-one
CID 71336953

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one?
The IUPAC name of (E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one (CID 121352128) is (E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one.
What is the SMILES notation for (E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one?
The canonical SMILES for (E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one is COC(C)CC(=O)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one?
The InChIKey is UXFJDBWUPUEVLD-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H26O2/c1-12-7-6-10-16(3,4)15(12)9-8-14(17)11-13(2)18-5/h8-9,13H,6-7,10-11H2,1-5H3/b9-8+.
What are the key properties of (E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one?
(E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one has a molecular weight of 250.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one is sourced from PubChem (CID 121352128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).