2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid

C14H24O7S — CID 90395010

IUPAC2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)OCCCCCCCCOC(=O)CS(=O)(=O)O
InChIInChI=1S/C14H24O7S/c1-12(2)14(16)21-10-8-6-4-3-5-7-9-20-13(15)11-22(17,18)19/h1,3-11H2,2H3,(H,17,18,19)
InChIKeyJXJMBGBMZKZMNQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.88
Rot. Bonds12

About 2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid

2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid (PubChem CID 90395010) has the molecular formula C14H24O7S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid
PubChem CID90395010
Molecular FormulaC14H24O7S
Molecular Weight336.41 g/mol
Exact Mass336.12
IUPAC Name2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid
SMILESC=C(C)C(=O)OCCCCCCCCOC(=O)CS(=O)(=O)O
InChIInChI=1S/C14H24O7S/c1-12(2)14(16)21-10-8-6-4-3-5-7-9-20-13(15)11-22(17,18)19/h1,3-11H2,2H3,(H,17,18,19)
InChIKeyJXJMBGBMZKZMNQ-UHFFFAOYSA-N
XLogP1.88
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
CID 88820097
CID 88820097
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
octatetracontyl 2-methylprop-2-enoate
CID 141233444
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid (CID 90395010) is 2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid is C=C(C)C(=O)OCCCCCCCCOC(=O)CS(=O)(=O)O.
What is the InChIKey of 2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid?
The InChIKey is JXJMBGBMZKZMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O7S/c1-12(2)14(16)21-10-8-6-4-3-5-7-9-20-13(15)11-22(17,18)19/h1,3-11H2,2H3,(H,17,18,19).
What are the key properties of 2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid?
2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid has a molecular weight of 336.41 g/mol, XLogP of 1.88, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 90395010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).