dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid

C20H42O13S — CID 158251167

IUPACdimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid
SMILESC.CC(C)(CCC(=O)O)CC(=O)O.CO.COC(=O)CCC(C)(C)CC(=O)OC.O=S(=O)(O)O
InChIInChI=1S/C10H18O4.C8H14O4.CH4O.CH4.H2O4S/c1-10(2,7-9(12)14-4)6-5-8(11)13-3;1-8(2,5-7(11)12)4-3-6(9)10;1-2;;1-5(2,3)4/h5-7H2,1-4H3;3-5H2,1-2H3,(H,9,10)(H,11,12);2H,1H3;1H4;(H2,1,2,3,4)
InChIKeyPDGGSNAKXKKUPY-UHFFFAOYSA-N
MW522.61 g/mol
LogP2.47
Rot. Bonds10

About dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid

dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid (PubChem CID 158251167) has the molecular formula C20H42O13S and a molecular weight of 522.61 g/mol. Its IUPAC name is dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid.

Molecular Properties

Compound Namedimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid
PubChem CID158251167
Molecular FormulaC20H42O13S
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Namedimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid
SMILESC.CC(C)(CCC(=O)O)CC(=O)O.CO.COC(=O)CCC(C)(C)CC(=O)OC.O=S(=O)(O)O
InChIInChI=1S/C10H18O4.C8H14O4.CH4O.CH4.H2O4S/c1-10(2,7-9(12)14-4)6-5-8(11)13-3;1-8(2,5-7(11)12)4-3-6(9)10;1-2;;1-5(2,3)4/h5-7H2,1-4H3;3-5H2,1-2H3,(H,9,10)(H,11,12);2H,1H3;1H4;(H2,1,2,3,4)
InChIKeyPDGGSNAKXKKUPY-UHFFFAOYSA-N
XLogP2.47
TPSA222.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid
CID 18752654
methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid
CID 157231678
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
2,2-bis(2-methoxy-2-oxoethyl)hexanedioic acid
CID 19833587
3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)sulfanyl-4-oxobutanoyl]sulfanyl-3-methylbutanoic acid
CID 134570072
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid
CID 129073634
methyl 7-hydroxy-4,4-dimethylheptanoate
CID 174794936
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid?
The IUPAC name of dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid (CID 158251167) is dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid.
What is the SMILES notation for dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid?
The canonical SMILES for dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid is C.CC(C)(CCC(=O)O)CC(=O)O.CO.COC(=O)CCC(C)(C)CC(=O)OC.O=S(=O)(O)O.
What is the InChIKey of dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid?
The InChIKey is PDGGSNAKXKKUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C8H14O4.CH4O.CH4.H2O4S/c1-10(2,7-9(12)14-4)6-5-8(11)13-3;1-8(2,5-7(11)12)4-3-6(9)10;1-2;;1-5(2,3)4/h5-7H2,1-4H3;3-5H2,1-2H3,(H,9,10)(H,11,12);2H,1H3;1H4;(H2,1,2,3,4).
What are the key properties of dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid?
dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid has a molecular weight of 522.61 g/mol, XLogP of 2.47, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-dimethylhexanedioate;3,3-dimethylhexanedioic acid;methane;methanol;sulfuric acid is sourced from PubChem (CID 158251167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).