2-methyl-1-pent-4-enoxypropane-2-sulfonic acid

C9H18O4S — CID 150096094

IUPAC2-methyl-1-pent-4-enoxypropane-2-sulfonic acid
SMILESC=CCCCOCC(C)(C)S(=O)(=O)O
InChIInChI=1S/C9H18O4S/c1-4-5-6-7-13-8-9(2,3)14(10,11)12/h4H,1,5-8H2,2-3H3,(H,10,11,12)
InChIKeyDUGKCDMJZRCMHP-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.64
Rot. Bonds7

About 2-methyl-1-pent-4-enoxypropane-2-sulfonic acid

2-methyl-1-pent-4-enoxypropane-2-sulfonic acid (PubChem CID 150096094) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-methyl-1-pent-4-enoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1-pent-4-enoxypropane-2-sulfonic acid
PubChem CID150096094
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-methyl-1-pent-4-enoxypropane-2-sulfonic acid
SMILESC=CCCCOCC(C)(C)S(=O)(=O)O
InChIInChI=1S/C9H18O4S/c1-4-5-6-7-13-8-9(2,3)14(10,11)12/h4H,1,5-8H2,2-3H3,(H,10,11,12)
InChIKeyDUGKCDMJZRCMHP-UHFFFAOYSA-N
XLogP1.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-2-methyl-3-pent-4-enoxypropanoate
CID 79113910
2,2-dimethyl-5-pent-4-enoxypentanoic acid
CID 79114949
4-undec-10-enoxybutane-1-sulfonic acid
CID 151809612
tert-butyl 2-pent-4-enoxyacetate
CID 15072345
6-[3-hex-5-enoxy-2,2-bis(hex-5-enoxymethyl)propoxy]hex-1-ene
CID 177402979
3-pent-4-enoxypropanoic acid
CID 10034873
ethyl 3-pent-4-enoxypropanoate
CID 79113239
12-dodec-11-enoxydodec-1-ene
CID 87325659
5-(pent-4-enoxymethoxy)pent-1-ene
CID 102227605
2-pent-4-enoxy-2-sulfobutanedioic acid
CID 87520971
5-(2-bromoethoxy)pent-1-ene
CID 79115016
2-methyl-5-pent-4-enoxypent-2-enoic acid
CID 90804613

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pent-4-enoxypropane-2-sulfonic acid?
The IUPAC name of 2-methyl-1-pent-4-enoxypropane-2-sulfonic acid (CID 150096094) is 2-methyl-1-pent-4-enoxypropane-2-sulfonic acid.
What is the SMILES notation for 2-methyl-1-pent-4-enoxypropane-2-sulfonic acid?
The canonical SMILES for 2-methyl-1-pent-4-enoxypropane-2-sulfonic acid is C=CCCCOCC(C)(C)S(=O)(=O)O.
What is the InChIKey of 2-methyl-1-pent-4-enoxypropane-2-sulfonic acid?
The InChIKey is DUGKCDMJZRCMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4-5-6-7-13-8-9(2,3)14(10,11)12/h4H,1,5-8H2,2-3H3,(H,10,11,12).
What are the key properties of 2-methyl-1-pent-4-enoxypropane-2-sulfonic acid?
2-methyl-1-pent-4-enoxypropane-2-sulfonic acid has a molecular weight of 222.31 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pent-4-enoxypropane-2-sulfonic acid is sourced from PubChem (CID 150096094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).