methyl pent-2-enoate

C6H10O2 — CID 519179

IUPACmethyl pent-2-enoate
SMILESCCC=CC(=O)OC
InChIInChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h4-5H,3H2,1-2H3
InChIKeyMBAHGFJTIVZLFB-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.13
Rot. Bonds2

About methyl pent-2-enoate

methyl pent-2-enoate (PubChem CID 519179) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is methyl pent-2-enoate.

Molecular Properties

Compound Namemethyl pent-2-enoate
PubChem CID519179
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Namemethyl pent-2-enoate
SMILESCCC=CC(=O)OC
InChIInChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h4-5H,3H2,1-2H3
InChIKeyMBAHGFJTIVZLFB-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 pent-2-enoate?
The IUPAC name of methyl pent-2-enoate (CID 519179) is methyl pent-2-enoate.
What is the SMILES notation for methyl pent-2-enoate?
The canonical SMILES for methyl pent-2-enoate is CCC=CC(=O)OC.
What is the InChIKey of methyl pent-2-enoate?
The InChIKey is MBAHGFJTIVZLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl pent-2-enoate?
methyl pent-2-enoate has a molecular weight of 114.14 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pent-2-enoate is sourced from PubChem (CID 519179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).