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

C21H30O3 — CID 6437869

IUPAC(2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCOC(C)C1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC1
InChIInChI=1S/C21H30O3/c1-15(8-7-9-16(2)14-20(22)23)10-11-19-18(17(3)24-6)12-13-21(19,4)5/h7-11,14,17H,12-13H2,1-6H3,(H,22,23)/b9-7+,11-10+,15-8+,16-14+
InChIKeyRKWVSFHNPUONCU-XPSLGPGOSA-N
MW330.47 g/mol
LogP5.23
Rot. Bonds7

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

(2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 6437869) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID6437869
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCOC(C)C1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC1
InChIInChI=1S/C21H30O3/c1-15(8-7-9-16(2)14-20(22)23)10-11-19-18(17(3)24-6)12-13-21(19,4)5/h7-11,14,17H,12-13H2,1-6H3,(H,22,23)/b9-7+,11-10+,15-8+,16-14+
InChIKeyRKWVSFHNPUONCU-XPSLGPGOSA-N
XLogP5.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.23
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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Related Compounds

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
(2E,4E,6Z,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)-3-(tritritiomethyl)nona-2,4,6,8-tetraenoic acid
CID 10518761
9-(2-butyl-6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 74394436
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
methyl 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoate
CID 11617948
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid
CID 18800981

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 6437869) is (2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-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-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is COC(C)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-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is RKWVSFHNPUONCU-XPSLGPGOSA-N. The full InChI is InChI=1S/C21H30O3/c1-15(8-7-9-16(2)14-20(22)23)10-11-19-18(17(3)24-6)12-13-21(19,4)5/h7-11,14,17H,12-13H2,1-6H3,(H,22,23)/b9-7+,11-10+,15-8+,16-14+.
What are the key properties of (2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-[2-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 330.47 g/mol, XLogP of 5.23, 7 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-(1-methoxyethyl)-5,5-dimethylcyclopenten-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 6437869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).