3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol

C33H54OS2 — CID 123991450

IUPAC3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol
SMILESCC(C)=CCCC(C)=CCCC(C)=CC1(CC(C)=CCCC(C)=CCCC(C)=CCO)SCCCS1
InChIInChI=1S/C33H54OS2/c1-27(2)13-8-14-28(3)16-10-19-31(6)25-33(35-23-12-24-36-33)26-32(7)20-11-17-29(4)15-9-18-30(5)21-22-34/h13,15-16,20-21,25,34H,8-12,14,17-19,22-24,26H2,1-7H3
InChIKeyZMETWIJCGOHEHH-UHFFFAOYSA-N
MW530.93 g/mol
LogP10.75
Rot. Bonds16

About 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol

3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol (PubChem CID 123991450) has the molecular formula C33H54OS2 and a molecular weight of 530.93 g/mol. Its IUPAC name is 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol.

Molecular Properties

Compound Name3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol
PubChem CID123991450
Molecular FormulaC33H54OS2
Molecular Weight530.93 g/mol
Exact Mass530.36
IUPAC Name3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol
SMILESCC(C)=CCCC(C)=CCCC(C)=CC1(CC(C)=CCCC(C)=CCCC(C)=CCO)SCCCS1
InChIInChI=1S/C33H54OS2/c1-27(2)13-8-14-28(3)16-10-19-31(6)25-33(35-23-12-24-36-33)26-32(7)20-11-17-29(4)15-9-18-30(5)21-22-34/h13,15-16,20-21,25,34H,8-12,14,17-19,22-24,26H2,1-7H3
InChIKeyZMETWIJCGOHEHH-UHFFFAOYSA-N
XLogP10.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.93
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol?
The IUPAC name of 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol (CID 123991450) is 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol.
What is the SMILES notation for 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol?
The canonical SMILES for 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol is CC(C)=CCCC(C)=CCCC(C)=CC1(CC(C)=CCCC(C)=CCCC(C)=CCO)SCCCS1.
What is the InChIKey of 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol?
The InChIKey is ZMETWIJCGOHEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54OS2/c1-27(2)13-8-14-28(3)16-10-19-31(6)25-33(35-23-12-24-36-33)26-32(7)20-11-17-29(4)15-9-18-30(5)21-22-34/h13,15-16,20-21,25,34H,8-12,14,17-19,22-24,26H2,1-7H3.
What are the key properties of 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol?
3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol has a molecular weight of 530.93 g/mol, XLogP of 10.75, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyl-12-[2-(2,6,10-trimethylundeca-1,5,9-trienyl)-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol is sourced from PubChem (CID 123991450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).