(1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

C18H26O2 — CID 45111218

IUPAC(1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/C2CCCO2)C(C)(C)CCC1
InChIInChI=1S/C18H26O2/c1-14-6-4-12-18(2,3)17(14)11-9-15(19)8-10-16-7-5-13-20-16/h8-11,16H,4-7,12-13H2,1-3H3/b10-8+,11-9+
InChIKeyFIUCQTHIIMTJNX-GFULKKFKSA-N
MW274.40 g/mol
LogP4.37
Rot. Bonds4

About (1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (PubChem CID 45111218) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
PubChem CID45111218
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/C2CCCO2)C(C)(C)CCC1
InChIInChI=1S/C18H26O2/c1-14-6-4-12-18(2,3)17(14)11-9-15(19)8-10-16-7-5-13-20-16/h8-11,16H,4-7,12-13H2,1-3H3/b10-8+,11-9+
InChIKeyFIUCQTHIIMTJNX-GFULKKFKSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.37
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

(2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 44287104
(E)-2,4,4-Trimethyl-3-(3-oxobut-1-en-1-yl)cyclohex-2-en-1-yl acetate
CID 14830634
4-Methyl-6-[(1e,3e)-2-methyl-4-(2,6,6-tri-methylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-5,6-dihydro-2h-pyran-2-one
CID 11483439
Ionyl tiglate, methyl-beta-(E)-
CID 91698171
Ionyl angelate, methyl-beta-(E)-
CID 91698172
propan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 15384868
(3aR,12aS)-3a-Methyl-3a,4,5,6,7,8-hexahydro-2H-benzo[1,8]cycloocta[1,2-b]furan-10(3H)-one
CID 66557276
(E)-4-(2,6,6-trimethyl-3-prop-2-enoxycyclohexen-1-yl)but-3-en-2-one
CID 100965051
4-(Acetyloxy)-retinal
CID 129653781
(6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one
CID 134843669
(1R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one
CID 71728848
Acetate, (2-cyclohexenyl-3-[1-methyl-3-oxo-1-butenyl]-2,4,4-trimethyl) ester
CID 5363924

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (CID 45111218) is (1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is CC1=C(/C=C/C(=O)/C=C/C2CCCO2)C(C)(C)CCC1.
What is the InChIKey of (1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The InChIKey is FIUCQTHIIMTJNX-GFULKKFKSA-N. The full InChI is InChI=1S/C18H26O2/c1-14-6-4-12-18(2,3)17(14)11-9-15(19)8-10-16-7-5-13-20-16/h8-11,16H,4-7,12-13H2,1-3H3/b10-8+,11-9+.
What are the key properties of (1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one has a molecular weight of 274.40 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 45111218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).