3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid

C28H40O4 — CID 71509048

IUPAC3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
SMILESCOc1cc(C/C=C(\C)CCC=C(C)C)c(C(=O)O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H40O4/c1-19(2)10-8-12-21(5)14-16-23-18-25(32-7)24(27(29)26(23)28(30)31)17-15-22(6)13-9-11-20(3)4/h10-11,14-15,18,29H,8-9,12-13,16-17H2,1-7H3,(H,30,31)/b21-14+,22-15+
InChIKeyKQDYHKXCCKTDET-NNFYUIBOSA-N
MW440.62 g/mol
LogP7.57
Rot. Bonds12

About 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid

3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid (PubChem CID 71509048) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
PubChem CID71509048
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
SMILESCOc1cc(C/C=C(\C)CCC=C(C)C)c(C(=O)O)c(O)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H40O4/c1-19(2)10-8-12-21(5)14-16-23-18-25(32-7)24(27(29)26(23)28(30)31)17-15-22(6)13-9-11-20(3)4/h10-11,14-15,18,29H,8-9,12-13,16-17H2,1-7H3,(H,30,31)/b21-14+,22-15+
InChIKeyKQDYHKXCCKTDET-NNFYUIBOSA-N
XLogP7.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 169426528
3-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-6-(hydroxymethyl)-4-methoxybenzaldehyde
CID 162867132
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776
4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid
CID 140825982
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid
CID 142469217
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-(hexadecanoyloxymethyl)-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CID 177405944
1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone
CID 11794855
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid (CID 71509048) is 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid is COc1cc(C/C=C(\C)CCC=C(C)C)c(C(=O)O)c(O)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid?
The InChIKey is KQDYHKXCCKTDET-NNFYUIBOSA-N. The full InChI is InChI=1S/C28H40O4/c1-19(2)10-8-12-21(5)14-16-23-18-25(32-7)24(27(29)26(23)28(30)31)17-15-22(6)13-9-11-20(3)4/h10-11,14-15,18,29H,8-9,12-13,16-17H2,1-7H3,(H,30,31)/b21-14+,22-15+.
What are the key properties of 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid?
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid has a molecular weight of 440.62 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 71509048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).