ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)

C98H232O5S — CID 159237213

IUPACethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)
SMILESCCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCOS(=O)(=O)CCCOCCCCOC(C)CC
InChIInChI=1S/C13H28O5S.17C5H12/c1-4-13(3)17-11-7-6-9-16-10-8-12-19(14,15)18-5-2;17*1-4-5(2)3/h13H,4-12H2,1-3H3;17*5H,4H2,1-3H3
InChIKeyKTPZNKRRVWNLLG-UHFFFAOYSA-N
MW1523.00 g/mol
LogP37.25
Rot. Bonds30

About ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)

ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane) (PubChem CID 159237213) has the molecular formula C98H232O5S and a molecular weight of 1523.00 g/mol. Its IUPAC name is ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane).

Molecular Properties

Compound Nameethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)
PubChem CID159237213
Molecular FormulaC98H232O5S
Molecular Weight1523.00 g/mol
Exact Mass1521.76
IUPAC Nameethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)
SMILESCCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCOS(=O)(=O)CCCOCCCCOC(C)CC
InChIInChI=1S/C13H28O5S.17C5H12/c1-4-13(3)17-11-7-6-9-16-10-8-12-19(14,15)18-5-2;17*1-4-5(2)3/h13H,4-12H2,1-3H3;17*5H,4H2,1-3H3
InChIKeyKTPZNKRRVWNLLG-UHFFFAOYSA-N
XLogP37.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001523.00
LogP ≤ 537.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate
CID 57882965
2-Methylbutane;methyl 2-butan-2-yloxyethanesulfonate
CID 91001998
Ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;2-methylbutane
CID 91575289
4-Propan-2-yloxybutyl ethanesulfonate
CID 139845380
4-(2-Methylpropoxy)butyl ethanesulfonate
CID 139845461
4-(3-Methylbutoxy)butyl ethanesulfonate
CID 139845470
Methane;2-methylpropane;1-methylsulfonyl-3-propan-2-yloxypropane;1-propan-2-yloxybutane;bis(1-propan-2-yloxypropane)
CID 168416856
2-[(Propan-2-yloxy)methyl]butane-1-sulfonyl chloride
CID 64999357
2-[(Butan-2-yloxy)methyl]butane-1-sulfonyl chloride
CID 64999920
4-[(3-Methylbutan-2-yl)oxy]butane-1-sulfonyl chloride
CID 80393014
2-{[(3-Methylbutan-2-yl)oxy]methyl}butane-1-sulfonyl chloride
CID 80394252

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)?
The IUPAC name of ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane) (CID 159237213) is ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane).
What is the SMILES notation for ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)?
The canonical SMILES for ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane) is CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCC(C)C.CCOS(=O)(=O)CCCOCCCCOC(C)CC.
What is the InChIKey of ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)?
The InChIKey is KTPZNKRRVWNLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O5S.17C5H12/c1-4-13(3)17-11-7-6-9-16-10-8-12-19(14,15)18-5-2;17*1-4-5(2)3/h13H,4-12H2,1-3H3;17*5H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane)?
ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane) has a molecular weight of 1523.00 g/mol, XLogP of 37.25, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-butan-2-yloxybutoxy)propane-1-sulfonate;heptadecakis(2-methylbutane) is sourced from PubChem (CID 159237213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).