(2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

C20H26O4 — CID 131953110

IUPAC(2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(CO)CCC1=O
InChIInChI=1S/C20H26O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,21H,10-11,13H2,1-4H3,(H,23,24)/b7-5+,9-8+,14-6+,15-12+
InChIKeyUWNJDGDPQWPMBF-ZMNXUKPGSA-N
MW330.42 g/mol
LogP3.75
Rot. Bonds6

About (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 131953110) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID131953110
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(CO)CCC1=O
InChIInChI=1S/C20H26O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,21H,10-11,13H2,1-4H3,(H,23,24)/b7-5+,9-8+,14-6+,15-12+
InChIKeyUWNJDGDPQWPMBF-ZMNXUKPGSA-N
XLogP3.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 131953110) is (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(CO)CCC1=O.
What is the InChIKey of (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is UWNJDGDPQWPMBF-ZMNXUKPGSA-N. The full InChI is InChI=1S/C20H26O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,21H,10-11,13H2,1-4H3,(H,23,24)/b7-5+,9-8+,14-6+,15-12+.
What are the key properties of (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 330.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 131953110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).