3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid

C24H32O3 — CID 154445515

IUPAC3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid
SMILESCCc1cc(OC)c(CC)c(CC)c1C=CC(C)=CC=CC(C)=CC(=O)O
InChIInChI=1S/C24H32O3/c1-7-19-16-23(27-6)21(9-3)20(8-2)22(19)14-13-17(4)11-10-12-18(5)15-24(25)26/h10-16H,7-9H2,1-6H3,(H,25,26)
InChIKeyXASOQJLNPRYOIV-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.93
Rot. Bonds9

About 3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid

3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid (PubChem CID 154445515) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid
PubChem CID154445515
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid
SMILESCCc1cc(OC)c(CC)c(CC)c1C=CC(C)=CC=CC(C)=CC(=O)O
InChIInChI=1S/C24H32O3/c1-7-19-16-23(27-6)21(9-3)20(8-2)22(19)14-13-17(4)11-10-12-18(5)15-24(25)26/h10-16H,7-9H2,1-6H3,(H,25,26)
InChIKeyXASOQJLNPRYOIV-UHFFFAOYSA-N
XLogP5.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.93
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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Related Compounds

(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6438591
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
CID 6507142
ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 162309612
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid
CID 54291992
(2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid
CID 102176053
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
lithium (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23701574
propan-2-yl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23350185
3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 173444053
1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
CID 163113562

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of 3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid (CID 154445515) is 3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for 3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for 3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid is CCc1cc(OC)c(CC)c(CC)c1C=CC(C)=CC=CC(C)=CC(=O)O.
What is the InChIKey of 3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is XASOQJLNPRYOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-7-19-16-23(27-6)21(9-3)20(8-2)22(19)14-13-17(4)11-10-12-18(5)15-24(25)26/h10-16H,7-9H2,1-6H3,(H,25,26).
What are the key properties of 3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid?
3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 368.52 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 154445515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).