3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid

C28H58O9S2 — CID 161048130

IUPAC3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid
SMILESC.CC(C)(CO)CO.CCC(C)(C)CC.CSCCC(=O)C(=O)O.CSCCC1(O)OCC(C)(C)COC1=O
InChIInChI=1S/C10H18O4S.C7H16.C5H8O3S.C5H12O2.CH4/c1-9(2)6-13-8(11)10(12,14-7-9)4-5-15-3;1-5-7(3,4)6-2;1-9-3-2-4(6)5(7)8;1-5(2,3-6)4-7;/h12H,4-7H2,1-3H3;5-6H2,1-4H3;2-3H2,1H3,(H,7,8);6-7H,3-4H2,1-2H3;1H4
InChIKeyUBTSFSMENOKKBU-UHFFFAOYSA-N
MW602.90 g/mol
LogP4.89
Rot. Bonds11

About 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid

3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid (PubChem CID 161048130) has the molecular formula C28H58O9S2 and a molecular weight of 602.90 g/mol. Its IUPAC name is 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid.

Molecular Properties

Compound Name3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid
PubChem CID161048130
Molecular FormulaC28H58O9S2
Molecular Weight602.90 g/mol
Exact Mass602.35
IUPAC Name3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid
SMILESC.CC(C)(CO)CO.CCC(C)(C)CC.CSCCC(=O)C(=O)O.CSCCC1(O)OCC(C)(C)COC1=O
InChIInChI=1S/C10H18O4S.C7H16.C5H8O3S.C5H12O2.CH4/c1-9(2)6-13-8(11)10(12,14-7-9)4-5-15-3;1-5-7(3,4)6-2;1-9-3-2-4(6)5(7)8;1-5(2,3-6)4-7;/h12H,4-7H2,1-3H3;5-6H2,1-4H3;2-3H2,1H3,(H,7,8);6-7H,3-4H2,1-2H3;1H4
InChIKeyUBTSFSMENOKKBU-UHFFFAOYSA-N
XLogP4.89
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.90
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid?
The IUPAC name of 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid (CID 161048130) is 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid.
What is the SMILES notation for 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid?
The canonical SMILES for 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid is C.CC(C)(CO)CO.CCC(C)(C)CC.CSCCC(=O)C(=O)O.CSCCC1(O)OCC(C)(C)COC1=O.
What is the InChIKey of 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid?
The InChIKey is UBTSFSMENOKKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S.C7H16.C5H8O3S.C5H12O2.CH4/c1-9(2)6-13-8(11)10(12,14-7-9)4-5-15-3;1-5-7(3,4)6-2;1-9-3-2-4(6)5(7)8;1-5(2,3-6)4-7;/h12H,4-7H2,1-3H3;5-6H2,1-4H3;2-3H2,1H3,(H,7,8);6-7H,3-4H2,1-2H3;1H4.
What are the key properties of 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid?
3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid has a molecular weight of 602.90 g/mol, XLogP of 4.89, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentane;2,2-dimethylpropane-1,3-diol;3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one;methane;4-methylsulfanyl-2-oxobutanoic acid is sourced from PubChem (CID 161048130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).