[3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate

C21H28O4 — CID 59644567

IUPAC[3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C21H28O4/c1-7-8-14(2)9-11-17-16(4)20(24)18(13-21(17,5)6)25-19(23)12-10-15(3)22/h7-9,11,18H,1,10,12-13H2,2-6H3/b11-9+,14-8+
InChIKeyITMORUSZDFYTLF-NKLYCRJGSA-N
MW344.45 g/mol
LogP4.27
Rot. Bonds7

About [3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate

[3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate (PubChem CID 59644567) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is [3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
PubChem CID59644567
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name[3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
SMILESC=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C21H28O4/c1-7-8-14(2)9-11-17-16(4)20(24)18(13-21(17,5)6)25-19(23)12-10-15(3)22/h7-9,11,18H,1,10,12-13H2,2-6H3/b11-9+,14-8+
InChIKeyITMORUSZDFYTLF-NKLYCRJGSA-N
XLogP4.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The IUPAC name of [3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate (CID 59644567) is [3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate.
What is the SMILES notation for [3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The canonical SMILES for [3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate is C=C/C=C(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-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
The InChIKey is ITMORUSZDFYTLF-NKLYCRJGSA-N. The full InChI is InChI=1S/C21H28O4/c1-7-8-14(2)9-11-17-16(4)20(24)18(13-21(17,5)6)25-19(23)12-10-15(3)22/h7-9,11,18H,1,10,12-13H2,2-6H3/b11-9+,14-8+.
What are the key properties of [3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate?
[3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate has a molecular weight of 344.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-4-[(1E,3E)-3-methylhexa-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate is sourced from PubChem (CID 59644567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).