4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

C21H30O2 — CID 5352089

IUPAC4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
SMILESC=CC(C)(CC/C=C(\C)CCC=C(C)C)c1ccc(O)c(O)c1
InChIInChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+
InChIKeyZBZZDHDWRSFLAY-GZTJUZNOSA-N
MW314.47 g/mol
LogP6.01
Rot. Bonds8

About 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol (PubChem CID 5352089) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
PubChem CID5352089
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
SMILESC=CC(C)(CC/C=C(\C)CCC=C(C)C)c1ccc(O)c(O)c1
InChIInChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+
InChIKeyZBZZDHDWRSFLAY-GZTJUZNOSA-N
XLogP6.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol (CID 5352089) is 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol is C=CC(C)(CC/C=C(\C)CCC=C(C)C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
The InChIKey is ZBZZDHDWRSFLAY-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+.
What are the key properties of 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol?
4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol has a molecular weight of 314.47 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol is sourced from PubChem (CID 5352089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).