8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione

C20H38O2S — CID 139763884

IUPAC8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione
SMILESCCCCCCCCCSCC(=O)CC(=O)CCCC(C)(C)C
InChIInChI=1S/C20H38O2S/c1-5-6-7-8-9-10-11-15-23-17-19(22)16-18(21)13-12-14-20(2,3)4/h5-17H2,1-4H3
InChIKeyHCKLHQGQHXXCAD-UHFFFAOYSA-N
MW342.59 g/mol
LogP6.21
Rot. Bonds15

About 8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione

8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione (PubChem CID 139763884) has the molecular formula C20H38O2S and a molecular weight of 342.59 g/mol. Its IUPAC name is 8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione.

Molecular Properties

Compound Name8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione
PubChem CID139763884
Molecular FormulaC20H38O2S
Molecular Weight342.59 g/mol
Exact Mass342.26
IUPAC Name8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione
SMILESCCCCCCCCCSCC(=O)CC(=O)CCCC(C)(C)C
InChIInChI=1S/C20H38O2S/c1-5-6-7-8-9-10-11-15-23-17-19(22)16-18(21)13-12-14-20(2,3)4/h5-17H2,1-4H3
InChIKeyHCKLHQGQHXXCAD-UHFFFAOYSA-N
XLogP6.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyltridecane-5,7-dione
CID 139254512
1-(decyldisulfanyl)-7,7-dimethyloctan-4-one
CID 164989398
heptacosane-10,12-dione
CID 14235516
2,2-dimethyldodecan-5-one
CID 114970047
8,8-dimethylnonan-4-one
CID 61481441
1,17-bis(nonylsulfanylmethylsulfanyl)heptadecan-9-one
CID 170331937
1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one
CID 177282354
methyl 2-hexylsulfanylacetate
CID 12820437
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
tetradecane-3,5-dione
CID 140998856
tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326
zinc bis(2-octadecylsulfanylacetate)
CID 87182065

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione?
The IUPAC name of 8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione (CID 139763884) is 8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione.
What is the SMILES notation for 8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione?
The canonical SMILES for 8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione is CCCCCCCCCSCC(=O)CC(=O)CCCC(C)(C)C.
What is the InChIKey of 8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione?
The InChIKey is HCKLHQGQHXXCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2S/c1-5-6-7-8-9-10-11-15-23-17-19(22)16-18(21)13-12-14-20(2,3)4/h5-17H2,1-4H3.
What are the key properties of 8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione?
8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione has a molecular weight of 342.59 g/mol, XLogP of 6.21, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-1-nonylsulfanylnonane-2,4-dione is sourced from PubChem (CID 139763884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).