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

C21H30O3 — CID 46782171

IUPAC(2E,4E,6E,8E)-9-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCOC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)=C1C
InChIInChI=1S/C21H30O3/c1-15(8-7-9-16(2)14-20(22)23)10-11-18-17(3)19(24-6)12-13-21(18,4)5/h7-11,14,19H,12-13H2,1-6H3,(H,22,23)/b9-7+,11-10+,15-8+,16-14+
InChIKeyKZKUSKHEEFFSTO-XPSLGPGOSA-N
MW330.47 g/mol
LogP5.23
Rot. Bonds6

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

(2E,4E,6E,8E)-9-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 46782171) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(3-methoxy-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-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID46782171
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(2E,4E,6E,8E)-9-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCOC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)=C1C
InChIInChI=1S/C21H30O3/c1-15(8-7-9-16(2)14-20(22)23)10-11-18-17(3)19(24-6)12-13-21(18,4)5/h7-11,14,19H,12-13H2,1-6H3,(H,22,23)/b9-7+,11-10+,15-8+,16-14+
InChIKeyKZKUSKHEEFFSTO-XPSLGPGOSA-N
XLogP5.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-(3-methoxy-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-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 46782171) is (2E,4E,6E,8E)-9-(3-methoxy-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-methoxy-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-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid is COC1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)=C1C.
What is the InChIKey of (2E,4E,6E,8E)-9-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is KZKUSKHEEFFSTO-XPSLGPGOSA-N. The full InChI is InChI=1S/C21H30O3/c1-15(8-7-9-16(2)14-20(22)23)10-11-18-17(3)19(24-6)12-13-21(18,4)5/h7-11,14,19H,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-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 330.47 g/mol, XLogP of 5.23, 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-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 46782171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).