12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol

C40H72O6 — CID 162163428

About 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol

12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol (PubChem CID 162163428) has the molecular formula C40H72O6 and a molecular weight of 649.01 g/mol. Its IUPAC name is 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol.

Molecular Properties

• Compound Name: 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol
• PubChem CID: 162163428
• Molecular Formula: C40H72O6
• Molecular Weight: 649.01 g/mol
• Exact Mass: 648.53
• IUPAC Name: 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(O)(CCCC(C)CCCC(C)CCCC(C)C)O2.O=C(O)CCCCCCCCCCCO
• InChI: InChI=1S/C28H48O3.C12H24O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(30)18-16-25-24(7)26(29)22(5)23(6)27(25)31-28;13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h19-21,29-30H,8-18H2,1-7H3;13H,1-11H2,(H,14,15)
• InChIKey: ZMULIRXLKMNQNC-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.01
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol?

The IUPAC name of 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol (CID 162163428) is 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol.

What is the SMILES notation for 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol?

The canonical SMILES for 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol is Cc1c(C)c2c(c(C)c1O)CCC(O)(CCCC(C)CCCC(C)CCCC(C)C)O2.O=C(O)CCCCCCCCCCCO.

What is the InChIKey of 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol?

The InChIKey is ZMULIRXLKMNQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3.C12H24O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(30)18-16-25-24(7)26(29)22(5)23(6)27(25)31-28;13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h19-21,29-30H,8-18H2,1-7H3;13H,1-11H2,(H,14,15).

What are the key properties of 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol?

12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol has a molecular weight of 649.01 g/mol, XLogP of 10.73, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-hydroxydodecanoic acid;5,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-2,6-diol is sourced from PubChem (CID 162163428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).