methyl 3-methyl-2-pent-4-enoxybutanoate

C11H20O3 — CID 123387015

IUPACmethyl 3-methyl-2-pent-4-enoxybutanoate
SMILESC=CCCCOC(C(=O)OC)C(C)C
InChIInChI=1S/C11H20O3/c1-5-6-7-8-14-10(9(2)3)11(12)13-4/h5,9-10H,1,6-8H2,2-4H3
InChIKeyYQRNMTFVSCFNJX-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.17
Rot. Bonds7

About methyl 3-methyl-2-pent-4-enoxybutanoate

methyl 3-methyl-2-pent-4-enoxybutanoate (PubChem CID 123387015) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 3-methyl-2-pent-4-enoxybutanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-pent-4-enoxybutanoate
PubChem CID123387015
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 3-methyl-2-pent-4-enoxybutanoate
SMILESC=CCCCOC(C(=O)OC)C(C)C
InChIInChI=1S/C11H20O3/c1-5-6-7-8-14-10(9(2)3)11(12)13-4/h5,9-10H,1,6-8H2,2-4H3
InChIKeyYQRNMTFVSCFNJX-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-pent-4-enoxybutanoate?
The IUPAC name of methyl 3-methyl-2-pent-4-enoxybutanoate (CID 123387015) is methyl 3-methyl-2-pent-4-enoxybutanoate.
What is the SMILES notation for methyl 3-methyl-2-pent-4-enoxybutanoate?
The canonical SMILES for methyl 3-methyl-2-pent-4-enoxybutanoate is C=CCCCOC(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-methyl-2-pent-4-enoxybutanoate?
The InChIKey is YQRNMTFVSCFNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-7-8-14-10(9(2)3)11(12)13-4/h5,9-10H,1,6-8H2,2-4H3.
What are the key properties of methyl 3-methyl-2-pent-4-enoxybutanoate?
methyl 3-methyl-2-pent-4-enoxybutanoate has a molecular weight of 200.28 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-pent-4-enoxybutanoate is sourced from PubChem (CID 123387015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).