3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol

C26H41NO3 — CID 123162823

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol
SMILESCCCC/C=N/c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(O)c1CCCCC
InChIInChI=1S/C26H41NO3/c1-6-8-10-15-21-23(27-18-11-9-7-2)24(28)22(26(30)25(21)29)17-16-20(5)14-12-13-19(3)4/h13,16,18,28-30H,6-12,14-15,17H2,1-5H3/b20-16+,27-18+
InChIKeyGJRZEDSXFDJZLI-PYQWSKLRSA-N
MW415.62 g/mol
LogP7.66
Rot. Bonds13

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol (PubChem CID 123162823) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol
PubChem CID123162823
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol
SMILESCCCC/C=N/c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(O)c1CCCCC
InChIInChI=1S/C26H41NO3/c1-6-8-10-15-21-23(27-18-11-9-7-2)24(28)22(26(30)25(21)29)17-16-20(5)14-12-13-19(3)4/h13,16,18,28-30H,6-12,14-15,17H2,1-5H3/b20-16+,27-18+
InChIKeyGJRZEDSXFDJZLI-PYQWSKLRSA-N
XLogP7.66
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-5-pentylaniline
CID 146436192
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
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole
CID 156570794
1-[3,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]ethanone
CID 46934836
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 59444407
2,6-dimethyltetradeca-2,6-diene
CID 57189781
2-(3,7-dimethylocta-2,6-dienyl)-4-(2-methylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
CID 167430945
5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 154171045
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-bis(hydroxymethyl)-3-methylbenzene-1,4-diol
CID 58559414
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-5-pentyl-3-phenylmethoxybenzene
CID 158229951

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol (CID 123162823) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol is CCCC/C=N/c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(O)c1CCCCC.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol?
The InChIKey is GJRZEDSXFDJZLI-PYQWSKLRSA-N. The full InChI is InChI=1S/C26H41NO3/c1-6-8-10-15-21-23(27-18-11-9-7-2)24(28)22(26(30)25(21)29)17-16-20(5)14-12-13-19(3)4/h13,16,18,28-30H,6-12,14-15,17H2,1-5H3/b20-16+,27-18+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol has a molecular weight of 415.62 g/mol, XLogP of 7.66, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-pentyl-5-(pentylideneamino)benzene-1,2,4-triol is sourced from PubChem (CID 123162823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).