ethyl 2-methylidenehept-6-enoate

C10H16O2 — CID 10964914

IUPACethyl 2-methylidenehept-6-enoate
SMILESC=CCCCC(=C)C(=O)OCC
InChIInChI=1S/C10H16O2/c1-4-6-7-8-9(3)10(11)12-5-2/h4H,1,3,5-8H2,2H3
InChIKeyWGNJNNRJIHNKPW-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds6

About ethyl 2-methylidenehept-6-enoate

ethyl 2-methylidenehept-6-enoate (PubChem CID 10964914) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is ethyl 2-methylidenehept-6-enoate.

Molecular Properties

Compound Nameethyl 2-methylidenehept-6-enoate
PubChem CID10964914
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameethyl 2-methylidenehept-6-enoate
SMILESC=CCCCC(=C)C(=O)OCC
InChIInChI=1S/C10H16O2/c1-4-6-7-8-9(3)10(11)12-5-2/h4H,1,3,5-8H2,2H3
InChIKeyWGNJNNRJIHNKPW-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-methylidenehept-6-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 2-methylidenehept-6-enoate?
The IUPAC name of ethyl 2-methylidenehept-6-enoate (CID 10964914) is ethyl 2-methylidenehept-6-enoate.
What is the SMILES notation for ethyl 2-methylidenehept-6-enoate?
The canonical SMILES for ethyl 2-methylidenehept-6-enoate is C=CCCCC(=C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidenehept-6-enoate?
The InChIKey is WGNJNNRJIHNKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-7-8-9(3)10(11)12-5-2/h4H,1,3,5-8H2,2H3.
What are the key properties of ethyl 2-methylidenehept-6-enoate?
ethyl 2-methylidenehept-6-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidenehept-6-enoate is sourced from PubChem (CID 10964914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).