[2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate

C18H34O4S2 — CID 59440688

IUPAC[2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate
SMILESCSCC(=O)OC(C)(C)CCCCCCC(C)(C)OC(=O)CSC
InChIInChI=1S/C18H34O4S2/c1-17(2,21-15(19)13-23-5)11-9-7-8-10-12-18(3,4)22-16(20)14-24-6/h7-14H2,1-6H3
InChIKeyWWPLARAPXYKBCN-UHFFFAOYSA-N
MW378.60 g/mol
LogP4.70
Rot. Bonds13

About [2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate

[2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate (PubChem CID 59440688) has the molecular formula C18H34O4S2 and a molecular weight of 378.60 g/mol. Its IUPAC name is [2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate.

Molecular Properties

Compound Name[2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate
PubChem CID59440688
Molecular FormulaC18H34O4S2
Molecular Weight378.60 g/mol
Exact Mass378.19
IUPAC Name[2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate
SMILESCSCC(=O)OC(C)(C)CCCCCCC(C)(C)OC(=O)CSC
InChIInChI=1S/C18H34O4S2/c1-17(2,21-15(19)13-23-5)11-9-7-8-10-12-18(3,4)22-16(20)14-24-6/h7-14H2,1-6H3
InChIKeyWWPLARAPXYKBCN-UHFFFAOYSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyloctan-2-yl 2-bromoacetate
CID 166542416
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
CID 173393841
CID 173393841
[3,6-diethyl-6-(2-methylsulfanylacetyl)oxyoctan-3-yl] 3-methylsulfanylpropanoate
CID 59440711
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
2-methylundecan-2-yl 2-phenylacetate
CID 139889073
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
2-(2-methylsulfanylacetyl)oxyethyl 2-methylsulfanylacetate
CID 20673875
(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
CID 134597294
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851

Frequently Asked Questions

What is the IUPAC name of [2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate?
The IUPAC name of [2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate (CID 59440688) is [2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate.
What is the SMILES notation for [2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate?
The canonical SMILES for [2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate is CSCC(=O)OC(C)(C)CCCCCCC(C)(C)OC(=O)CSC.
What is the InChIKey of [2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate?
The InChIKey is WWPLARAPXYKBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S2/c1-17(2,21-15(19)13-23-5)11-9-7-8-10-12-18(3,4)22-16(20)14-24-6/h7-14H2,1-6H3.
What are the key properties of [2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate?
[2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate has a molecular weight of 378.60 g/mol, XLogP of 4.70, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,9-dimethyl-9-(2-methylsulfanylacetyl)oxydecan-2-yl] 2-methylsulfanylacetate is sourced from PubChem (CID 59440688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).