ethyl 3-methylideneheptanoate

C10H18O2 — CID 15093450

IUPACethyl 3-methylideneheptanoate
SMILESC=C(CCCC)CC(=O)OCC
InChIInChI=1S/C10H18O2/c1-4-6-7-9(3)8-10(11)12-5-2/h3-8H2,1-2H3
InChIKeyRJYSICKNNUNHQS-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds6

About ethyl 3-methylideneheptanoate

ethyl 3-methylideneheptanoate (PubChem CID 15093450) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl 3-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 3-methylideneheptanoate
PubChem CID15093450
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl 3-methylideneheptanoate
SMILESC=C(CCCC)CC(=O)OCC
InChIInChI=1S/C10H18O2/c1-4-6-7-9(3)8-10(11)12-5-2/h3-8H2,1-2H3
InChIKeyRJYSICKNNUNHQS-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-methylideneheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylideneheptanoate?
The IUPAC name of ethyl 3-methylideneheptanoate (CID 15093450) is ethyl 3-methylideneheptanoate.
What is the SMILES notation for ethyl 3-methylideneheptanoate?
The canonical SMILES for ethyl 3-methylideneheptanoate is C=C(CCCC)CC(=O)OCC.
What is the InChIKey of ethyl 3-methylideneheptanoate?
The InChIKey is RJYSICKNNUNHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-9(3)8-10(11)12-5-2/h3-8H2,1-2H3.
What are the key properties of ethyl 3-methylideneheptanoate?
ethyl 3-methylideneheptanoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylideneheptanoate is sourced from PubChem (CID 15093450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).