methyl pent-4-en-2-yl sulfate

C6H12O4S — CID 174246780

IUPACmethyl pent-4-en-2-yl sulfate
SMILESC=CCC(C)OS(=O)(=O)OC
InChIInChI=1S/C6H12O4S/c1-4-5-6(2)10-11(7,8)9-3/h4,6H,1,5H2,2-3H3
InChIKeyMJKITVGEGPWTQL-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.86
Rot. Bonds5

About methyl pent-4-en-2-yl sulfate

methyl pent-4-en-2-yl sulfate (PubChem CID 174246780) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is methyl pent-4-en-2-yl sulfate.

Molecular Properties

Compound Namemethyl pent-4-en-2-yl sulfate
PubChem CID174246780
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namemethyl pent-4-en-2-yl sulfate
SMILESC=CCC(C)OS(=O)(=O)OC
InChIInChI=1S/C6H12O4S/c1-4-5-6(2)10-11(7,8)9-3/h4,6H,1,5H2,2-3H3
InChIKeyMJKITVGEGPWTQL-UHFFFAOYSA-N
XLogP0.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hepta-1,6-dien-4-yl methyl sulfate
CID 141147379
5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate
CID 12977976
2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium
CID 87410817
3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
CID 141203293
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
4-ethoxypent-1-ene
CID 12776575
pent-4-ene-2-sulfonyl chloride
CID 165486149
(3-methoxysulfonyloxy-2-methylbutan-2-yl) prop-2-enoate
CID 57150169
4-methylsulfonylhex-1-ene
CID 22082516
[(4S)-nona-1,8-dien-4-yl] methanesulfonate
CID 52952537
(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide
CID 138668280
pent-4-en-2-yl 2,2,2-triaminoacetate
CID 173458415

Frequently Asked Questions

What is the IUPAC name of methyl pent-4-en-2-yl sulfate?
The IUPAC name of methyl pent-4-en-2-yl sulfate (CID 174246780) is methyl pent-4-en-2-yl sulfate.
What is the SMILES notation for methyl pent-4-en-2-yl sulfate?
The canonical SMILES for methyl pent-4-en-2-yl sulfate is C=CCC(C)OS(=O)(=O)OC.
What is the InChIKey of methyl pent-4-en-2-yl sulfate?
The InChIKey is MJKITVGEGPWTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-4-5-6(2)10-11(7,8)9-3/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl pent-4-en-2-yl sulfate?
methyl pent-4-en-2-yl sulfate has a molecular weight of 180.22 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pent-4-en-2-yl sulfate is sourced from PubChem (CID 174246780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).