methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate

C14H24O3 — CID 134981105

IUPACmethyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/CC1(C)CCC(CC(C)C)O1
InChIInChI=1S/C14H24O3/c1-11(2)10-12-7-9-14(3,17-12)8-5-6-13(15)16-4/h5-6,11-12H,7-10H2,1-4H3/b6-5+
InChIKeyJPEBMHQLPOSLPC-AATRIKPKSA-N
MW240.34 g/mol
LogP3.09
Rot. Bonds5

About methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate

methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate (PubChem CID 134981105) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate
PubChem CID134981105
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/CC1(C)CCC(CC(C)C)O1
InChIInChI=1S/C14H24O3/c1-11(2)10-12-7-9-14(3,17-12)8-5-6-13(15)16-4/h5-6,11-12H,7-10H2,1-4H3/b6-5+
InChIKeyJPEBMHQLPOSLPC-AATRIKPKSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate (CID 134981105) is methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate is COC(=O)/C=C/CC1(C)CCC(CC(C)C)O1.
What is the InChIKey of methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate?
The InChIKey is JPEBMHQLPOSLPC-AATRIKPKSA-N. The full InChI is InChI=1S/C14H24O3/c1-11(2)10-12-7-9-14(3,17-12)8-5-6-13(15)16-4/h5-6,11-12H,7-10H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate?
methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-methyl-5-(2-methylpropyl)oxolan-2-yl]but-2-enoate is sourced from PubChem (CID 134981105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).