5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol

C22H32O3 — CID 5318298

IUPAC5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)cc(O)c(O)c1O
InChIInChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
InChIKeyBACDZNLMIXNCOG-JTCWOHKRSA-N
MW344.50 g/mol
LogP6.07
Rot. Bonds8

About 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol

5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol (PubChem CID 5318298) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol
PubChem CID5318298
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)cc(O)c(O)c1O
InChIInChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
InChIKeyBACDZNLMIXNCOG-JTCWOHKRSA-N
XLogP6.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol?
The IUPAC name of 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol (CID 5318298) is 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol?
The canonical SMILES for 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)cc(O)c(O)c1O.
What is the InChIKey of 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol?
The InChIKey is BACDZNLMIXNCOG-JTCWOHKRSA-N. The full InChI is InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+.
What are the key properties of 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol?
5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol has a molecular weight of 344.50 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,2,3-triol is sourced from PubChem (CID 5318298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).