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

C20H28O3 — CID 71749324

IUPAC(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid
SMILES[2H]C([2H])([2H])C(/C=C/C=C(C)/C=C/C1=C(C)C(O)CCC1(C)C)=C\C(=O)O
InChIInChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+/i2D3
InChIKeyKGUMXGDKXYTTEY-QFEOTLJQSA-N
MW319.46 g/mol
LogP4.57
Rot. Bonds6

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

(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid (PubChem CID 71749324) has the molecular formula C20H28O3 and a molecular weight of 319.46 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid
PubChem CID71749324
Molecular FormulaC20H28O3
Molecular Weight319.46 g/mol
Exact Mass319.22
IUPAC Name(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid
SMILES[2H]C([2H])([2H])C(/C=C/C=C(C)/C=C/C1=C(C)C(O)CCC1(C)C)=C\C(=O)O
InChIInChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+/i2D3
InChIKeyKGUMXGDKXYTTEY-QFEOTLJQSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
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)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 6029647
(2Z,4E,6E,8E)-9-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 177476454
11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
CID 145089385
(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
(1R)-3-[(1E,3E,5Z,7E,9E)-9-hydroxyimino-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 10925107
(1R)-3-[(1E,3E,5Z,7E,9Z)-9-hydroxyimino-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 10403441
S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate
CID 11422233
3-[(1E,3E,5E,7E,9E)-11-amino-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 121373952
3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 66855769
4-[18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-dione
CID 162843574
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6506621
(2E,4E,6E)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-methylhepta-2,4,6-trienenitrile
CID 121374047

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid (CID 71749324) is (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid is [2H]C([2H])([2H])C(/C=C/C=C(C)/C=C/C1=C(C)C(O)CCC1(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is KGUMXGDKXYTTEY-QFEOTLJQSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+/i2D3.
What are the key properties of (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 319.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 71749324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).