3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid

C27H50O6 — CID 173346734

IUPAC3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC(=CC(=O)O)C(=O)OOOC(C)(C)CC
InChIInChI=1S/C27H50O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25(28)29)26(30)31-33-32-27(3,4)6-2/h23H,5-22H2,1-4H3,(H,28,29)
InChIKeyFTTTVFFRUADLAB-UHFFFAOYSA-N
MW470.69 g/mol
LogP8.24
Rot. Bonds23

About 3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid

3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid (PubChem CID 173346734) has the molecular formula C27H50O6 and a molecular weight of 470.69 g/mol. Its IUPAC name is 3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid.

Molecular Properties

Compound Name3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid
PubChem CID173346734
Molecular FormulaC27H50O6
Molecular Weight470.69 g/mol
Exact Mass470.36
IUPAC Name3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC(=CC(=O)O)C(=O)OOOC(C)(C)CC
InChIInChI=1S/C27H50O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25(28)29)26(30)31-33-32-27(3,4)6-2/h23H,5-22H2,1-4H3,(H,28,29)
InChIKeyFTTTVFFRUADLAB-UHFFFAOYSA-N
XLogP8.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(E)-3-acetyltridec-2-enoic acid
CID 87707693
3-trioctylsilyloxycarbonylhexadec-2-enoic acid
CID 54492547
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
(Z)-3-sulfanylcarbonylpentadec-2-enoic acid
CID 141134587
3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid
CID 173462007
dodecane;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 159573008
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608
(Z)-3-(dimethylcarbamoyl)non-2-enoic acid
CID 139703597
(E)-3-heptylundec-2-enoic acid
CID 176810825
octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate
CID 23372244

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid?
The IUPAC name of 3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid (CID 173346734) is 3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid.
What is the SMILES notation for 3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid?
The canonical SMILES for 3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid is CCCCCCCCCCCCCCCCCCC(=CC(=O)O)C(=O)OOOC(C)(C)CC.
What is the InChIKey of 3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid?
The InChIKey is FTTTVFFRUADLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25(28)29)26(30)31-33-32-27(3,4)6-2/h23H,5-22H2,1-4H3,(H,28,29).
What are the key properties of 3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid?
3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid has a molecular weight of 470.69 g/mol, XLogP of 8.24, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-yloxyperoxycarbonyl)henicos-2-enoic acid is sourced from PubChem (CID 173346734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).