methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid

C16H32O10S — CID 157231678

IUPACmethane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid
SMILESC.CC(=O)CCCCC(=O)O.COC(=O)CCCCC(C)=O.O=S(=O)(O)O
InChIInChI=1S/C8H14O3.C7H12O3.CH4.H2O4S/c1-7(9)5-3-4-6-8(10)11-2;1-6(8)4-2-3-5-7(9)10;;1-5(2,3)4/h3-6H2,1-2H3;2-5H2,1H3,(H,9,10);1H4;(H2,1,2,3,4)
InChIKeyDGLULRKJEVAZGK-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.51
Rot. Bonds10

About methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid

methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid (PubChem CID 157231678) has the molecular formula C16H32O10S and a molecular weight of 416.49 g/mol. Its IUPAC name is methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid.

Molecular Properties

Compound Namemethane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid
PubChem CID157231678
Molecular FormulaC16H32O10S
Molecular Weight416.49 g/mol
Exact Mass416.17
IUPAC Namemethane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid
SMILESC.CC(=O)CCCCC(=O)O.COC(=O)CCCCC(C)=O.O=S(=O)(O)O
InChIInChI=1S/C8H14O3.C7H12O3.CH4.H2O4S/c1-7(9)5-3-4-6-8(10)11-2;1-6(8)4-2-3-5-7(9)10;;1-5(2,3)4/h3-6H2,1-2H3;2-5H2,1H3,(H,9,10);1H4;(H2,1,2,3,4)
InChIKeyDGLULRKJEVAZGK-UHFFFAOYSA-N
XLogP2.51
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl 7-oxooctanoate
CID 539108
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
heptan-2-one;methyl hexanoate
CID 154942909
dimethyl hexanedioate;molecular hydrogen
CID 173272620
dodecanoic acid;methyl hexadecanoate
CID 172688235
decanoic acid;methyl hexanoate
CID 160741081
methyl octanoate;octan-2-one
CID 88642743
methyl 3-(5-oxohexylsulfonyl)propanoate
CID 64636719
methane;methyl 4-oxopentanoate
CID 157451764
dimethyl butanedioate;hexanoic acid
CID 174884800

Frequently Asked Questions

What is the IUPAC name of methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid?
The IUPAC name of methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid (CID 157231678) is methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid.
What is the SMILES notation for methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid?
The canonical SMILES for methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid is C.CC(=O)CCCCC(=O)O.COC(=O)CCCCC(C)=O.O=S(=O)(O)O.
What is the InChIKey of methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid?
The InChIKey is DGLULRKJEVAZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C7H12O3.CH4.H2O4S/c1-7(9)5-3-4-6-8(10)11-2;1-6(8)4-2-3-5-7(9)10;;1-5(2,3)4/h3-6H2,1-2H3;2-5H2,1H3,(H,9,10);1H4;(H2,1,2,3,4).
What are the key properties of methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid?
methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid has a molecular weight of 416.49 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 6-oxoheptanoate;6-oxoheptanoic acid;sulfuric acid is sourced from PubChem (CID 157231678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).