1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane

C32H66O2S2 — CID 150693604

IUPAC1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane
SMILESCOCCCCCCCCCCC(SSC(CCCCCCCCCCOC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H66O2S2/c1-31(2,3)29(25-21-17-13-9-11-15-19-23-27-33-7)35-36-30(32(4,5)6)26-22-18-14-10-12-16-20-24-28-34-8/h29-30H,9-28H2,1-8H3
InChIKeyJKJZXYXOXVDMLU-UHFFFAOYSA-N
MW547.01 g/mol
LogP11.51
Rot. Bonds25

About 1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane

1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane (PubChem CID 150693604) has the molecular formula C32H66O2S2 and a molecular weight of 547.01 g/mol. Its IUPAC name is 1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane.

Molecular Properties

Compound Name1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane
PubChem CID150693604
Molecular FormulaC32H66O2S2
Molecular Weight547.01 g/mol
Exact Mass546.45
IUPAC Name1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane
SMILESCOCCCCCCCCCCC(SSC(CCCCCCCCCCOC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H66O2S2/c1-31(2,3)29(25-21-17-13-9-11-15-19-23-27-33-7)35-36-30(32(4,5)6)26-22-18-14-10-12-16-20-24-28-34-8/h29-30H,9-28H2,1-8H3
InChIKeyJKJZXYXOXVDMLU-UHFFFAOYSA-N
XLogP11.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.01
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane?
The IUPAC name of 1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane (CID 150693604) is 1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane.
What is the SMILES notation for 1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane?
The canonical SMILES for 1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane is COCCCCCCCCCCC(SSC(CCCCCCCCCCOC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane?
The InChIKey is JKJZXYXOXVDMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66O2S2/c1-31(2,3)29(25-21-17-13-9-11-15-19-23-27-33-7)35-36-30(32(4,5)6)26-22-18-14-10-12-16-20-24-28-34-8/h29-30H,9-28H2,1-8H3.
What are the key properties of 1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane?
1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane has a molecular weight of 547.01 g/mol, XLogP of 11.51, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-11-[(13-methoxy-2,2-dimethyltridecan-3-yl)disulfanyl]-12,12-dimethyltridecane is sourced from PubChem (CID 150693604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).