(2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

C22H32O4 — CID 20839151

IUPAC(2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-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)(C)CCC1OCCO
InChIInChI=1S/C22H32O4/c1-16(7-6-8-17(2)15-21(24)25)9-10-19-18(3)20(26-14-13-23)11-12-22(19,4)5/h6-10,15,20,23H,11-14H2,1-5H3,(H,24,25)/b8-6+,10-9+,16-7+,17-15+
InChIKeyKGUPBZFUFPBYHY-JZBYXWTFSA-N
MW360.49 g/mol
LogP4.59
Rot. Bonds8

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

(2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 20839151) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID20839151
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-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)(C)CCC1OCCO
InChIInChI=1S/C22H32O4/c1-16(7-6-8-17(2)15-21(24)25)9-10-19-18(3)20(26-14-13-23)11-12-22(19,4)5/h6-10,15,20,23H,11-14H2,1-5H3,(H,24,25)/b8-6+,10-9+,16-7+,17-15+
InChIKeyKGUPBZFUFPBYHY-JZBYXWTFSA-N
XLogP4.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.59
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-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 20839151) is (2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-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)(C)CCC1OCCO.
What is the InChIKey of (2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is KGUPBZFUFPBYHY-JZBYXWTFSA-N. The full InChI is InChI=1S/C22H32O4/c1-16(7-6-8-17(2)15-21(24)25)9-10-19-18(3)20(26-14-13-23)11-12-22(19,4)5/h6-10,15,20,23H,11-14H2,1-5H3,(H,24,25)/b8-6+,10-9+,16-7+,17-15+.
What are the key properties of (2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 360.49 g/mol, XLogP of 4.59, 8 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-[3-(2-hydroxyethoxy)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 20839151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).