methyl 2-methoxypent-4-enoate

C7H12O3 — CID 559015

IUPACmethyl 2-methoxypent-4-enoate
SMILESC=CCC(OC)C(=O)OC
InChIInChI=1S/C7H12O3/c1-4-5-6(9-2)7(8)10-3/h4,6H,1,5H2,2-3H3
InChIKeyBSNDYHUTCUNRFY-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.75
Rot. Bonds4

About methyl 2-methoxypent-4-enoate

methyl 2-methoxypent-4-enoate (PubChem CID 559015) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl 2-methoxypent-4-enoate.

Molecular Properties

Compound Namemethyl 2-methoxypent-4-enoate
PubChem CID559015
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl 2-methoxypent-4-enoate
SMILESC=CCC(OC)C(=O)OC
InChIInChI=1S/C7H12O3/c1-4-5-6(9-2)7(8)10-3/h4,6H,1,5H2,2-3H3
InChIKeyBSNDYHUTCUNRFY-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxypent-4-enoate?
The IUPAC name of methyl 2-methoxypent-4-enoate (CID 559015) is methyl 2-methoxypent-4-enoate.
What is the SMILES notation for methyl 2-methoxypent-4-enoate?
The canonical SMILES for methyl 2-methoxypent-4-enoate is C=CCC(OC)C(=O)OC.
What is the InChIKey of methyl 2-methoxypent-4-enoate?
The InChIKey is BSNDYHUTCUNRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-5-6(9-2)7(8)10-3/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl 2-methoxypent-4-enoate?
methyl 2-methoxypent-4-enoate has a molecular weight of 144.17 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxypent-4-enoate is sourced from PubChem (CID 559015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).