2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol

C21H32O2 — CID 5315659

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIInChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+
InChIKeyQXACEHWTBCFNSA-SFQUDFHCSA-N
MW316.49 g/mol
LogP6.07
Rot. Bonds9

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol (PubChem CID 5315659) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
PubChem CID5315659
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIInChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+
InChIKeyQXACEHWTBCFNSA-SFQUDFHCSA-N
XLogP6.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-5-pentylbenzene-1,3-diol?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol (CID 5315659) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol?
The InChIKey is QXACEHWTBCFNSA-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol has a molecular weight of 316.49 g/mol, XLogP of 6.07, 9 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]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 5315659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).