methyl 4-methylidenehexanoate

C8H14O2 — CID 543456

IUPACmethyl 4-methylidenehexanoate
SMILESC=C(CC)CCC(=O)OC
InChIInChI=1S/C8H14O2/c1-4-7(2)5-6-8(9)10-3/h2,4-6H2,1,3H3
InChIKeyHREMKUVQMYGXPM-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds4

About methyl 4-methylidenehexanoate

methyl 4-methylidenehexanoate (PubChem CID 543456) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl 4-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 4-methylidenehexanoate
PubChem CID543456
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl 4-methylidenehexanoate
SMILESC=C(CC)CCC(=O)OC
InChIInChI=1S/C8H14O2/c1-4-7(2)5-6-8(9)10-3/h2,4-6H2,1,3H3
InChIKeyHREMKUVQMYGXPM-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methylidenehexanoate?
The IUPAC name of methyl 4-methylidenehexanoate (CID 543456) is methyl 4-methylidenehexanoate.
What is the SMILES notation for methyl 4-methylidenehexanoate?
The canonical SMILES for methyl 4-methylidenehexanoate is C=C(CC)CCC(=O)OC.
What is the InChIKey of methyl 4-methylidenehexanoate?
The InChIKey is HREMKUVQMYGXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(2)5-6-8(9)10-3/h2,4-6H2,1,3H3.
What are the key properties of methyl 4-methylidenehexanoate?
methyl 4-methylidenehexanoate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylidenehexanoate is sourced from PubChem (CID 543456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).