3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid

C22H28O3 — CID 13489922

IUPAC3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H28O3/c1-15(8-11-19-16(2)7-6-12-22(19,3)4)13-17-9-10-18(21(23)24)14-20(17)25-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,23,24)/b11-8+,15-13+
InChIKeyVXWUTFILVRGFFN-ZHHJNAGPSA-N
MW340.46 g/mol
LogP5.88
Rot. Bonds5

About 3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid

3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid (PubChem CID 13489922) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
PubChem CID13489922
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H28O3/c1-15(8-11-19-16(2)7-6-12-22(19,3)4)13-17-9-10-18(21(23)24)14-20(17)25-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,23,24)/b11-8+,15-13+
InChIKeyVXWUTFILVRGFFN-ZHHJNAGPSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid (CID 13489922) is 3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid is COc1cc(C(=O)O)ccc1/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid?
The InChIKey is VXWUTFILVRGFFN-ZHHJNAGPSA-N. The full InChI is InChI=1S/C22H28O3/c1-15(8-11-19-16(2)7-6-12-22(19,3)4)13-17-9-10-18(21(23)24)14-20(17)25-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,23,24)/b11-8+,15-13+.
What are the key properties of 3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid?
3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid is sourced from PubChem (CID 13489922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).