[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate

C23H32O3 — CID 54492357

IUPAC[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H32O3/c1-17(12-13-21-19(3)11-8-15-23(21,5)6)9-7-10-18(2)14-16-26-22(25)20(4)24/h7,9-10,12-14H,8,11,15-16H2,1-6H3
InChIKeyXWPSLLVWHLGQKM-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.65
Rot. Bonds7

About [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate

[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate (PubChem CID 54492357) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate.

Molecular Properties

Compound Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate
PubChem CID54492357
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H32O3/c1-17(12-13-21-19(3)11-8-15-23(21,5)6)9-7-10-18(2)14-16-26-22(25)20(4)24/h7,9-10,12-14H,8,11,15-16H2,1-6H3
InChIKeyXWPSLLVWHLGQKM-UHFFFAOYSA-N
XLogP5.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate?
The IUPAC name of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate (CID 54492357) is [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate.
What is the SMILES notation for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate?
The canonical SMILES for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate is CC(=O)C(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate?
The InChIKey is XWPSLLVWHLGQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-17(12-13-21-19(3)11-8-15-23(21,5)6)9-7-10-18(2)14-16-26-22(25)20(4)24/h7,9-10,12-14H,8,11,15-16H2,1-6H3.
What are the key properties of [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate?
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate has a molecular weight of 356.51 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate is sourced from PubChem (CID 54492357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).