[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate

C19H30O5 — CID 59256113

IUPAC[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate
SMILESCCOC(OCC)C(=O)OC1CC(C)(C)C(C=C(C)C)=C(C)C1=O
InChIInChI=1S/C19H30O5/c1-8-22-18(23-9-2)17(21)24-15-11-19(6,7)14(10-12(3)4)13(5)16(15)20/h10,15,18H,8-9,11H2,1-7H3
InChIKeyCSOVSTYFGTVTKB-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.58
Rot. Bonds7

About [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate

[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate (PubChem CID 59256113) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate.

Molecular Properties

Compound Name[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate
PubChem CID59256113
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate
SMILESCCOC(OCC)C(=O)OC1CC(C)(C)C(C=C(C)C)=C(C)C1=O
InChIInChI=1S/C19H30O5/c1-8-22-18(23-9-2)17(21)24-15-11-19(6,7)14(10-12(3)4)13(5)16(15)20/h10,15,18H,8-9,11H2,1-7H3
InChIKeyCSOVSTYFGTVTKB-UHFFFAOYSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] (4S)-4-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-1,3-dioxolane-2-carboxylate
CID 58761038
1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] butanedioate
CID 59993082
[3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
CID 59644580
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;trihydrochloride
CID 169431461
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2,6-diaminohexanoate;tetrahydrochloride
CID 10079660
ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate
CID 25026601
1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate
CID 58758161
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 2-chloro-2-oxoacetate
CID 101208649
trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride
CID 25026993
2-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(2-methyl-3-oxo-3-sulfanylpropanoyl)oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]sulfanylacetic acid
CID 126688777
[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate
CID 72650022
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate
CID 25096454

Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate?
The IUPAC name of [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate (CID 59256113) is [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate.
What is the SMILES notation for [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate?
The canonical SMILES for [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate is CCOC(OCC)C(=O)OC1CC(C)(C)C(C=C(C)C)=C(C)C1=O.
What is the InChIKey of [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate?
The InChIKey is CSOVSTYFGTVTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-8-22-18(23-9-2)17(21)24-15-11-19(6,7)14(10-12(3)4)13(5)16(15)20/h10,15,18H,8-9,11H2,1-7H3.
What are the key properties of [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate?
[3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate has a molecular weight of 338.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-4-(2-methylprop-1-enyl)-2-oxocyclohex-3-en-1-yl] 2,2-diethoxyacetate is sourced from PubChem (CID 59256113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).