methyl 2-methyl-4-pent-4-enoxybut-2-enoate

C11H18O3 — CID 79114847

IUPACmethyl 2-methyl-4-pent-4-enoxybut-2-enoate
SMILESC=CCCCOCC=C(C)C(=O)OC
InChIInChI=1S/C11H18O3/c1-4-5-6-8-14-9-7-10(2)11(12)13-3/h4,7H,1,5-6,8-9H2,2-3H3
InChIKeyBAGMMOUXDAUMJH-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds7

About methyl 2-methyl-4-pent-4-enoxybut-2-enoate

methyl 2-methyl-4-pent-4-enoxybut-2-enoate (PubChem CID 79114847) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-methyl-4-pent-4-enoxybut-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-pent-4-enoxybut-2-enoate
PubChem CID79114847
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-methyl-4-pent-4-enoxybut-2-enoate
SMILESC=CCCCOCC=C(C)C(=O)OC
InChIInChI=1S/C11H18O3/c1-4-5-6-8-14-9-7-10(2)11(12)13-3/h4,7H,1,5-6,8-9H2,2-3H3
InChIKeyBAGMMOUXDAUMJH-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.09
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-pent-4-enoxybut-2-enoate?
The IUPAC name of methyl 2-methyl-4-pent-4-enoxybut-2-enoate (CID 79114847) is methyl 2-methyl-4-pent-4-enoxybut-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-pent-4-enoxybut-2-enoate?
The canonical SMILES for methyl 2-methyl-4-pent-4-enoxybut-2-enoate is C=CCCCOCC=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-4-pent-4-enoxybut-2-enoate?
The InChIKey is BAGMMOUXDAUMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-8-14-9-7-10(2)11(12)13-3/h4,7H,1,5-6,8-9H2,2-3H3.
What are the key properties of methyl 2-methyl-4-pent-4-enoxybut-2-enoate?
methyl 2-methyl-4-pent-4-enoxybut-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-pent-4-enoxybut-2-enoate is sourced from PubChem (CID 79114847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).