1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid

C9H16O5S — CID 87208641

IUPAC1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
SMILESC=CCC(C(=O)OC(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C9H16O5S/c1-5-6-7(15(11,12)13)8(10)14-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,12,13)
InChIKeyKBIMKYRKKRWUMY-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.16
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid

1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid (PubChem CID 87208641) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
PubChem CID87208641
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
SMILESC=CCC(C(=O)OC(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C9H16O5S/c1-5-6-7(15(11,12)13)8(10)14-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,12,13)
InChIKeyKBIMKYRKKRWUMY-UHFFFAOYSA-N
XLogP1.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-oxo-1-prop-2-enoxypent-4-ene-2-sulfonic acid
CID 156540414
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
tert-butyl 2-amino-3-(2-hydroxyethyl)hex-5-enoate
CID 87732561
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90080059
4-(2,3-dimethylbutan-2-yloxy)-4-oxo-3-sulfobutanoic acid
CID 87611121
4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate
CID 140594232
tert-butyl 5,5-dideuterio-2-iodopent-4-enoate
CID 164680378

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid (CID 87208641) is 1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid is C=CCC(C(=O)OC(C)(C)C)S(=O)(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid?
The InChIKey is KBIMKYRKKRWUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-5-6-7(15(11,12)13)8(10)14-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,12,13).
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid?
1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid has a molecular weight of 236.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid is sourced from PubChem (CID 87208641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).