2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol

C21H26O2 — CID 5280839

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O
InChIInChI=1S/C21H26O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12,22-23H,7,9,13H2,1-4H3/b15-12+
InChIKeyCZHYZLLLSCZMRL-NTCAYCPXSA-N
MW310.44 g/mol
LogP5.79
Rot. Bonds5

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol (PubChem CID 5280839) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol
PubChem CID5280839
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol
SMILESCC(C)=CCC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O
InChIInChI=1S/C21H26O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12,22-23H,7,9,13H2,1-4H3/b15-12+
InChIKeyCZHYZLLLSCZMRL-NTCAYCPXSA-N
XLogP5.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol (CID 5280839) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol is CC(C)=CCC/C(C)=C/Cc1c(C)c(O)c2ccccc2c1O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol?
The InChIKey is CZHYZLLLSCZMRL-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H26O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12,22-23H,7,9,13H2,1-4H3/b15-12+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol has a molecular weight of 310.44 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylnaphthalene-1,4-diol is sourced from PubChem (CID 5280839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).