ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one

C21H44O8S — CID 143277125

IUPACethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one
SMILESCC.CCCC(CCCS(C)(=O)=O)C(=O)COCCOCCOCCOCCOC
InChIInChI=1S/C19H38O8S.C2H6/c1-4-6-18(7-5-16-28(3,21)22)19(20)17-27-15-14-26-13-12-25-11-10-24-9-8-23-2;1-2/h18H,4-17H2,1-3H3;1-2H3
InChIKeyMHCXQAKUUIQGFN-UHFFFAOYSA-N
MW456.64 g/mol
LogP2.54
Rot. Bonds21

About ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one

ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one (PubChem CID 143277125) has the molecular formula C21H44O8S and a molecular weight of 456.64 g/mol. Its IUPAC name is ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one.

Molecular Properties

Compound Nameethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one
PubChem CID143277125
Molecular FormulaC21H44O8S
Molecular Weight456.64 g/mol
Exact Mass456.28
IUPAC Nameethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one
SMILESCC.CCCC(CCCS(C)(=O)=O)C(=O)COCCOCCOCCOCCOC
InChIInChI=1S/C19H38O8S.C2H6/c1-4-6-18(7-5-16-28(3,21)22)19(20)17-27-15-14-26-13-12-25-11-10-24-9-8-23-2;1-2/h18H,4-17H2,1-3H3;1-2H3
InChIKeyMHCXQAKUUIQGFN-UHFFFAOYSA-N
XLogP2.54
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-[2-[2-[2-(4-butyldecoxy)ethoxy]ethoxy]ethoxy]octan-2-one
CID 166733472
1-[2-[2-[2-(3-ethyl-2-oxohexoxy)ethoxy]ethoxy]ethoxy]-3-methyl-3-propylhexan-2-one
CID 167191838
3-(2-methoxyethoxy)-N-(3-methylsulfonylpropyl)propan-1-amine
CID 103409415
6-methylsulfonyl-1-propoxyhexan-3-amine
CID 105113081
octyl 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanoate
CID 174785612
decyl 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]octanoate
CID 174785591
5-hydroxy-1-methylsulfonyloctan-4-one
CID 103453733
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-5-methylsulfonylpentanamide
CID 177226030
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;bis(2-propylheptanoic acid)
CID 122657779
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(2-propylheptanoic acid)
CID 122657777
1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane
CID 91149824
methyl 6-hydroxy-2-propylhexanoate
CID 176968447

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one?
The IUPAC name of ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one (CID 143277125) is ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one.
What is the SMILES notation for ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one?
The canonical SMILES for ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one is CC.CCCC(CCCS(C)(=O)=O)C(=O)COCCOCCOCCOCCOC.
What is the InChIKey of ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one?
The InChIKey is MHCXQAKUUIQGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O8S.C2H6/c1-4-6-18(7-5-16-28(3,21)22)19(20)17-27-15-14-26-13-12-25-11-10-24-9-8-23-2;1-2/h18H,4-17H2,1-3H3;1-2H3.
What are the key properties of ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one?
ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one has a molecular weight of 456.64 g/mol, XLogP of 2.54, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-methylsulfonyl-3-propylhexan-2-one is sourced from PubChem (CID 143277125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).