2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one

C19H36O2S2 — CID 159884967

IUPAC2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one
SMILESCC(CCC(=O)CCCC(C)(C)C)SSCCC(=O)C(C)(C)C
InChIInChI=1S/C19H36O2S2/c1-15(23-22-14-12-17(21)19(5,6)7)10-11-16(20)9-8-13-18(2,3)4/h15H,8-14H2,1-7H3
InChIKeyGWQFRYOTXYZFSM-UHFFFAOYSA-N
MW360.63 g/mol
LogP6.33
Rot. Bonds11

About 2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one

2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one (PubChem CID 159884967) has the molecular formula C19H36O2S2 and a molecular weight of 360.63 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one.

Molecular Properties

Compound Name2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one
PubChem CID159884967
Molecular FormulaC19H36O2S2
Molecular Weight360.63 g/mol
Exact Mass360.22
IUPAC Name2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one
SMILESCC(CCC(=O)CCCC(C)(C)C)SSCCC(=O)C(C)(C)C
InChIInChI=1S/C19H36O2S2/c1-15(23-22-14-12-17(21)19(5,6)7)10-11-16(20)9-8-13-18(2,3)4/h15H,8-14H2,1-7H3
InChIKeyGWQFRYOTXYZFSM-UHFFFAOYSA-N
XLogP6.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 56.33
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 2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one?
The IUPAC name of 2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one (CID 159884967) is 2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one.
What is the SMILES notation for 2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one?
The canonical SMILES for 2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one is CC(CCC(=O)CCCC(C)(C)C)SSCCC(=O)C(C)(C)C.
What is the InChIKey of 2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one?
The InChIKey is GWQFRYOTXYZFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2S2/c1-15(23-22-14-12-17(21)19(5,6)7)10-11-16(20)9-8-13-18(2,3)4/h15H,8-14H2,1-7H3.
What are the key properties of 2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one?
2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one has a molecular weight of 360.63 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-9,9-dimethyldecan-5-one is sourced from PubChem (CID 159884967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).