ethyl (E)-4-methylhept-4-enoate

C10H18O2 — CID 15088869

IUPACethyl (E)-4-methylhept-4-enoate
SMILESCC/C=C(\C)CCC(=O)OCC
InChIInChI=1S/C10H18O2/c1-4-6-9(3)7-8-10(11)12-5-2/h6H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyCMZHTRGNOUPFHZ-RMKNXTFCSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds5

About ethyl (E)-4-methylhept-4-enoate

ethyl (E)-4-methylhept-4-enoate (PubChem CID 15088869) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl (E)-4-methylhept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methylhept-4-enoate
PubChem CID15088869
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl (E)-4-methylhept-4-enoate
SMILESCC/C=C(\C)CCC(=O)OCC
InChIInChI=1S/C10H18O2/c1-4-6-9(3)7-8-10(11)12-5-2/h6H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyCMZHTRGNOUPFHZ-RMKNXTFCSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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 (E)-4-methylhept-4-enoate 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 (E)-4-methylhept-4-enoate?
The IUPAC name of ethyl (E)-4-methylhept-4-enoate (CID 15088869) is ethyl (E)-4-methylhept-4-enoate.
What is the SMILES notation for ethyl (E)-4-methylhept-4-enoate?
The canonical SMILES for ethyl (E)-4-methylhept-4-enoate is CC/C=C(\C)CCC(=O)OCC.
What is the InChIKey of ethyl (E)-4-methylhept-4-enoate?
The InChIKey is CMZHTRGNOUPFHZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-9(3)7-8-10(11)12-5-2/h6H,4-5,7-8H2,1-3H3/b9-6+.
What are the key properties of ethyl (E)-4-methylhept-4-enoate?
ethyl (E)-4-methylhept-4-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methylhept-4-enoate is sourced from PubChem (CID 15088869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).