(2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

C20H26O3 — CID 6438146

IUPAC(2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC1
InChIInChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-18-17(16(3)21)11-12-20(18,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
InChIKeyFSLMGODKGHHERM-FRCNGJHJSA-N
MW314.43 g/mol
LogP4.78
Rot. Bonds6

About (2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 6438146) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID6438146
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC1
InChIInChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-18-17(16(3)21)11-12-20(18,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+
InChIKeyFSLMGODKGHHERM-FRCNGJHJSA-N
XLogP4.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 6438146) is (2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid is CC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC1.
What is the InChIKey of (2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is FSLMGODKGHHERM-FRCNGJHJSA-N. The full InChI is InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-18-17(16(3)21)11-12-20(18,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+.
What are the key properties of (2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 314.43 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-(2-acetyl-5,5-dimethylcyclopenten-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 6438146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).