5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid

C25H33ClO5 — CID 11059401

IUPAC5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid
SMILESCOc1c(Cl)c(C)c(C(=O)O)c(OC)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C25H33ClO5/c1-14(12-13-25(5)15(2)9-11-19(27)17(25)4)8-10-18-22(30-6)20(24(28)29)16(3)21(26)23(18)31-7/h8,12-13,15,17H,9-11H2,1-7H3,(H,28,29)/b13-12+,14-8+/t15-,17+,25+/m1/s1
InChIKeyWBJQMYQMUAOVAI-XISSEUCESA-N
MW448.99 g/mol
LogP6.05
Rot. Bonds7

About 5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid

5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid (PubChem CID 11059401) has the molecular formula C25H33ClO5 and a molecular weight of 448.99 g/mol. Its IUPAC name is 5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid
PubChem CID11059401
Molecular FormulaC25H33ClO5
Molecular Weight448.99 g/mol
Exact Mass448.20
IUPAC Name5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid
SMILESCOc1c(Cl)c(C)c(C(=O)O)c(OC)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C25H33ClO5/c1-14(12-13-25(5)15(2)9-11-19(27)17(25)4)8-10-18-22(30-6)20(24(28)29)16(3)21(26)23(18)31-7/h8,12-13,15,17H,9-11H2,1-7H3,(H,28,29)/b13-12+,14-8+/t15-,17+,25+/m1/s1
InChIKeyWBJQMYQMUAOVAI-XISSEUCESA-N
XLogP6.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid?
The IUPAC name of 5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid (CID 11059401) is 5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid.
What is the SMILES notation for 5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid?
The canonical SMILES for 5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid is COc1c(Cl)c(C)c(C(=O)O)c(OC)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of 5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid?
The InChIKey is WBJQMYQMUAOVAI-XISSEUCESA-N. The full InChI is InChI=1S/C25H33ClO5/c1-14(12-13-25(5)15(2)9-11-19(27)17(25)4)8-10-18-22(30-6)20(24(28)29)16(3)21(26)23(18)31-7/h8,12-13,15,17H,9-11H2,1-7H3,(H,28,29)/b13-12+,14-8+/t15-,17+,25+/m1/s1.
What are the key properties of 5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid?
5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid has a molecular weight of 448.99 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dimethoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid is sourced from PubChem (CID 11059401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).