4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate

C13H22O4 — CID 59696121

IUPAC4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
SMILESC=C(C)C(=O)OCCCCOC(=O)C(C)CC
InChIInChI=1S/C13H22O4/c1-5-11(4)13(15)17-9-7-6-8-16-12(14)10(2)3/h11H,2,5-9H2,1,3-4H3
InChIKeyLCSUVCPSJCEBQI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds8

About 4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate

4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate (PubChem CID 59696121) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
PubChem CID59696121
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
SMILESC=C(C)C(=O)OCCCCOC(=O)C(C)CC
InChIInChI=1S/C13H22O4/c1-5-11(4)13(15)17-9-7-6-8-16-12(14)10(2)3/h11H,2,5-9H2,1,3-4H3
InChIKeyLCSUVCPSJCEBQI-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
8-[(2R)-2-chloropropanoyl]oxyoctyl 2-methylprop-2-enoate
CID 102275209
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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
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
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
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766
2-(2-methylprop-2-enoyloxy)ethyl 3-chloro-2-methylpropanoate
CID 169323749

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate (CID 59696121) is 4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate is C=C(C)C(=O)OCCCCOC(=O)C(C)CC.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate?
The InChIKey is LCSUVCPSJCEBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-11(4)13(15)17-9-7-6-8-16-12(14)10(2)3/h11H,2,5-9H2,1,3-4H3.
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate?
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate is sourced from PubChem (CID 59696121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).