(2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

C21H30O2 — CID 15125882

IUPAC(2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C(\C)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13H,8,11,14H2,1-6H3,(H,22,23)/b10-7+,13-12+,15-9+,18-16+
InChIKeyJBPFZFHPMYJRDQ-NKKAXNINSA-N
MW314.47 g/mol
LogP5.99
Rot. Bonds5

About (2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (PubChem CID 15125882) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
PubChem CID15125882
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C(\C)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13H,8,11,14H2,1-6H3,(H,22,23)/b10-7+,13-12+,15-9+,18-16+
InChIKeyJBPFZFHPMYJRDQ-NKKAXNINSA-N
XLogP5.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (CID 15125882) is (2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C(\C)C(=O)O)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is JBPFZFHPMYJRDQ-NKKAXNINSA-N. The full InChI is InChI=1S/C21H30O2/c1-15(9-7-10-16(2)18(4)20(22)23)12-13-19-17(3)11-8-14-21(19,5)6/h7,9-10,12-13H,8,11,14H2,1-6H3,(H,22,23)/b10-7+,13-12+,15-9+,18-16+.
What are the key properties of (2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 15125882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).