[3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate

C14H22O4 — CID 19428949

IUPAC[3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)C(C)OC(=O)C(=C)C
InChIInChI=1S/C14H22O4/c1-8(2)13(15)17-11(6)10(5)12(7)18-14(16)9(3)4/h10-12H,1,3H2,2,4-7H3
InChIKeyPKLIEJJRXJDULJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds6

About [3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate

[3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate (PubChem CID 19428949) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
PubChem CID19428949
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)C(C)OC(=O)C(=C)C
InChIInChI=1S/C14H22O4/c1-8(2)13(15)17-11(6)10(5)12(7)18-14(16)9(3)4/h10-12H,1,3H2,2,4-7H3
InChIKeyPKLIEJJRXJDULJ-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate (CID 19428949) is [3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(C)C(C)OC(=O)C(=C)C.
What is the InChIKey of [3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is PKLIEJJRXJDULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(2)13(15)17-11(6)10(5)12(7)18-14(16)9(3)4/h10-12H,1,3H2,2,4-7H3.
What are the key properties of [3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate?
[3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 19428949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).