3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid

C23H32O5 — CID 91475598

IUPAC3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCOC(=O)C(O)C(=O)O
InChIInChI=1S/C23H32O5/c1-16(11-12-19-18(3)10-7-14-23(19,4)5)8-6-9-17(2)13-15-28-22(27)20(24)21(25)26/h6,8-9,11-13,20,24H,7,10,14-15H2,1-5H3,(H,25,26)
InChIKeyQGEJWWWVGYJEKE-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.51
Rot. Bonds8

About 3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid

3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid (PubChem CID 91475598) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid
PubChem CID91475598
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCOC(=O)C(O)C(=O)O
InChIInChI=1S/C23H32O5/c1-16(11-12-19-18(3)10-7-14-23(19,4)5)8-6-9-17(2)13-15-28-22(27)20(24)21(25)26/h6,8-9,11-13,20,24H,7,10,14-15H2,1-5H3,(H,25,26)
InChIKeyQGEJWWWVGYJEKE-UHFFFAOYSA-N
XLogP4.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,8E)-2-ethoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 14058238
(2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid
CID 9889793
2,3-Dihydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenoic acid
CID 87514930
Ascorbyl retinoate
CID 72941664
Methyl (R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylene-nonadeca-2,6,13,17-tetraen-1-yloxy]-propanoate
CID 12000074
[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
CID 10545947
Glyceryl 1,2-diretinoate, (R)-
CID 162623806
Glyceryl 1,2-diretinoate, (S)-
CID 162623988
2-hydroxypropyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 9950690
1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 12799138
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid
CID 15516664
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxyacetate
CID 18552247

Frequently Asked Questions

What is the IUPAC name of 3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid?
The IUPAC name of 3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid (CID 91475598) is 3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid?
The canonical SMILES for 3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCOC(=O)C(O)C(=O)O.
What is the InChIKey of 3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid?
The InChIKey is QGEJWWWVGYJEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-16(11-12-19-18(3)10-7-14-23(19,4)5)8-6-9-17(2)13-15-28-22(27)20(24)21(25)26/h6,8-9,11-13,20,24H,7,10,14-15H2,1-5H3,(H,25,26).
What are the key properties of 3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid?
3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid has a molecular weight of 388.50 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-2-hydroxy-3-oxopropanoic acid is sourced from PubChem (CID 91475598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).