(E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

C23H36O2 — CID 175556068

IUPAC(E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESC=CC(C)(CCC=C(C)C)OCC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C23H36O2/c1-8-23(7,16-9-11-18(2)3)25-17-20(24)13-14-21-19(4)12-10-15-22(21,5)6/h8,11-14,21H,1,9-10,15-17H2,2-7H3/b14-13+
InChIKeyZUBSEIQWJACSKZ-BUHFOSPRSA-N
MW344.54 g/mol
LogP6.20
Rot. Bonds9

About (E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

(E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (PubChem CID 175556068) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
PubChem CID175556068
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESC=CC(C)(CCC=C(C)C)OCC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C23H36O2/c1-8-23(7,16-9-11-18(2)3)25-17-20(24)13-14-21-19(4)12-10-15-22(21,5)6/h8,11-14,21H,1,9-10,15-17H2,2-7H3/b14-13+
InChIKeyZUBSEIQWJACSKZ-BUHFOSPRSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
CID 57134465
(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 23539746
(6R)-6-[(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]-1,5,5-trimethylcyclohexene
CID 5281230
(6R)-6-[(3E,7E,9E,11E,13Z,15Z,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
CID 6324892
(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 117068084
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
CID 91310029
(E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 134262273
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate
CID 90734680
6-(4-methoxy-3-methylbuta-1,3-dienyl)-1,5,5-trimethylcyclohexene
CID 141385053
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743365
(1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
CID 11638681
6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-en-3-one
CID 54456992

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The IUPAC name of (E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (CID 175556068) is (E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is C=CC(C)(CCC=C(C)C)OCC(=O)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The InChIKey is ZUBSEIQWJACSKZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H36O2/c1-8-23(7,16-9-11-18(2)3)25-17-20(24)13-14-21-19(4)12-10-15-22(21,5)6/h8,11-14,21H,1,9-10,15-17H2,2-7H3/b14-13+.
What are the key properties of (E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
(E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one has a molecular weight of 344.54 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 175556068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).