[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate

C17H24O4 — CID 58611821

IUPAC[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C17H24O4/c1-6-7-13-12(3)16(20)14(10-17(13,4)5)21-15(19)9-8-11(2)18/h6-7,14H,8-10H2,1-5H3/b7-6+
InChIKeyBPHOCCCWONXVOB-VOTSOKGWSA-N
MW292.38 g/mol
LogP3.16
Rot. Bonds5

About [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate

[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate (PubChem CID 58611821) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate
PubChem CID58611821
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C17H24O4/c1-6-7-13-12(3)16(20)14(10-17(13,4)5)21-15(19)9-8-11(2)18/h6-7,14H,8-10H2,1-5H3/b7-6+
InChIKeyBPHOCCCWONXVOB-VOTSOKGWSA-N
XLogP3.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate with MolForge

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Related Compounds

Astaxanthin dimethylsuccinate
CID 165362824
Disodium salt disuccinate diester of astaxanthin
CID 10418082
Pompadourin
CID 163092319
Brittonxanthin
CID 156509482
((1S)-4-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((4S)-4-acetyloxy-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) acetate
CID 73425437
ethyl (E)-2,4-dioxo-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-enoate
CID 71451467
Succinic acid mono-(4-{18-[4-(3-carboxy-propionyloxy)-2,6,6-trimethyl-3-oxo-cyclohex-1-enyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl}-3,5,5-trimethyl-2-oxo-cyclohex-3-enyl) ester
CID 72618246
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-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] hexadecanoate
CID 171119340
4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-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]oxy-4-oxobutanoic acid
CID 10418083
6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one
CID 163907038
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-acetyloxy-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] acetate
CID 21772521
[3,5,5-trimethyl-2-oxo-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl] acetate
CID 143492815

Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate?
The IUPAC name of [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate (CID 58611821) is [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate.
What is the SMILES notation for [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate?
The canonical SMILES for [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate is C/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C.
What is the InChIKey of [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate?
The InChIKey is BPHOCCCWONXVOB-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-7-13-12(3)16(20)14(10-17(13,4)5)21-15(19)9-8-11(2)18/h6-7,14H,8-10H2,1-5H3/b7-6+.
What are the key properties of [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate?
[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate has a molecular weight of 292.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] 4-oxopentanoate is sourced from PubChem (CID 58611821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).