1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one

C35H68O2S2 — CID 161146707

IUPAC1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one
SMILESCC(C)(C)CC=CCC(=O)C(C)(C)C.CC(C)(C)CC=CSSC(C)(C)C.CC(C)(C)CCC(=O)C(C)(C)C
InChIInChI=1S/C13H24O.C11H22O.C11H22S2/c1-12(2,3)10-8-7-9-11(14)13(4,5)6;1-10(2,3)8-7-9(12)11(4,5)6;1-10(2,3)8-7-9-12-13-11(4,5)6/h7-8H,9-10H2,1-6H3;7-8H2,1-6H3;7,9H,8H2,1-6H3
InChIKeyUODMNDCIYPBYLE-UHFFFAOYSA-N
MW585.06 g/mol
LogP12.53
Rot. Bonds8

About 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one

1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one (PubChem CID 161146707) has the molecular formula C35H68O2S2 and a molecular weight of 585.06 g/mol. Its IUPAC name is 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one.

Molecular Properties

Compound Name1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one
PubChem CID161146707
Molecular FormulaC35H68O2S2
Molecular Weight585.06 g/mol
Exact Mass584.47
IUPAC Name1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one
SMILESCC(C)(C)CC=CCC(=O)C(C)(C)C.CC(C)(C)CC=CSSC(C)(C)C.CC(C)(C)CCC(=O)C(C)(C)C
InChIInChI=1S/C13H24O.C11H22O.C11H22S2/c1-12(2,3)10-8-7-9-11(14)13(4,5)6;1-10(2,3)8-7-9(12)11(4,5)6;1-10(2,3)8-7-9-12-13-11(4,5)6/h7-8H,9-10H2,1-6H3;7-8H2,1-6H3;7,9H,8H2,1-6H3
InChIKeyUODMNDCIYPBYLE-UHFFFAOYSA-N
XLogP12.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one with MolForge

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Related Compounds

6-(tert-butyldisulfanyl)-2,2,6-trimethylheptan-3-one
CID 164779616
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333
1-tert-butylsulfanyl-4,4-dimethylpent-1-ene
CID 161059652
2,2,14,14-tetramethylpentadecane-3,11-dione
CID 162694763
6-(tert-butyldisulfanyl)-2,2-dimethylhexan-3-one
CID 164779631
(4Z,7Z)-2,2,10,10-tetramethylundeca-4,7-diene
CID 176844045
1-tert-butylsulfanyl-5,5-dimethylhexan-2-one
CID 65133303
(E)-2,2-dimethyltetradec-5-en-3-one
CID 59409783
1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one
CID 118887193
2-(dimethylamino)-2,6,6-trimethylheptan-3-one
CID 79047134
2-amino-1,1,1-trifluoro-2,6,6-trimethylheptan-3-one
CID 116592893
1-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 162486485

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one?
The IUPAC name of 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one (CID 161146707) is 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one.
What is the SMILES notation for 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one?
The canonical SMILES for 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one is CC(C)(C)CC=CCC(=O)C(C)(C)C.CC(C)(C)CC=CSSC(C)(C)C.CC(C)(C)CCC(=O)C(C)(C)C.
What is the InChIKey of 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one?
The InChIKey is UODMNDCIYPBYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O.C11H22O.C11H22S2/c1-12(2,3)10-8-7-9-11(14)13(4,5)6;1-10(2,3)8-7-9(12)11(4,5)6;1-10(2,3)8-7-9-12-13-11(4,5)6/h7-8H,9-10H2,1-6H3;7-8H2,1-6H3;7,9H,8H2,1-6H3.
What are the key properties of 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one?
1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one has a molecular weight of 585.06 g/mol, XLogP of 12.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butyldisulfanyl)-4,4-dimethylpent-1-ene;2,2,6,6-tetramethylheptan-3-one;2,2,8,8-tetramethylnon-5-en-3-one is sourced from PubChem (CID 161146707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).