zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate)

C38H74O4S2Zn — CID 19367360

IUPACzinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate)
SMILESCC(C)CCCCCSC(C)(CCCCCC(C)C)C(=O)[O-].CC(C)CCCCCSC(C)(CCCCCC(C)C)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C19H38O2S.Zn/c2*1-16(2)12-8-6-10-14-19(5,18(20)21)22-15-11-7-9-13-17(3)4;/h2*16-17H,6-15H2,1-5H3,(H,20,21);/q;;+2/p-2
InChIKeyZDIGCYMKWNRMPU-UHFFFAOYSA-L
MW724.53 g/mol
LogP10.10
Rot. Bonds28

About zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate)

zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate) (PubChem CID 19367360) has the molecular formula C38H74O4S2Zn and a molecular weight of 724.53 g/mol. Its IUPAC name is zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate).

Molecular Properties

Compound Namezinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate)
PubChem CID19367360
Molecular FormulaC38H74O4S2Zn
Molecular Weight724.53 g/mol
Exact Mass722.43
IUPAC Namezinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate)
SMILESCC(C)CCCCCSC(C)(CCCCCC(C)C)C(=O)[O-].CC(C)CCCCCSC(C)(CCCCCC(C)C)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C19H38O2S.Zn/c2*1-16(2)12-8-6-10-14-19(5,18(20)21)22-15-11-7-9-13-17(3)4;/h2*16-17H,6-15H2,1-5H3,(H,20,21);/q;;+2/p-2
InChIKeyZDIGCYMKWNRMPU-UHFFFAOYSA-L
XLogP10.10
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.53
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
bismuth tris(2-(8-methylnonylsulfanyl)propanoate)
CID 159996734
bismuth tris(2-(6-methylheptylsulfanyl)propanoate)
CID 158810509
calcium bis(16-methylheptadecanoate)
CID 6453880
methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate
CID 21279162
7,7,14-trimethylpentadecanoic acid
CID 91490028
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
CID 141499550
sodium 13-methyltetradecanoate
CID 44515571
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645

Frequently Asked Questions

What is the IUPAC name of zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate)?
The IUPAC name of zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate) (CID 19367360) is zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate).
What is the SMILES notation for zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate)?
The canonical SMILES for zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate) is CC(C)CCCCCSC(C)(CCCCCC(C)C)C(=O)[O-].CC(C)CCCCCSC(C)(CCCCCC(C)C)C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate)?
The InChIKey is ZDIGCYMKWNRMPU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H38O2S.Zn/c2*1-16(2)12-8-6-10-14-19(5,18(20)21)22-15-11-7-9-13-17(3)4;/h2*16-17H,6-15H2,1-5H3,(H,20,21);/q;;+2/p-2.
What are the key properties of zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate)?
zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate) has a molecular weight of 724.53 g/mol, XLogP of 10.10, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2,8-dimethyl-2-(6-methylheptylsulfanyl)nonanoate) is sourced from PubChem (CID 19367360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).