butyl (E)-hept-2-enoate

C11H20O2 — CID 13465299

IUPACbutyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h8-9H,3-7,10H2,1-2H3/b9-8+
InChIKeyMWCHBSQCJMCJEN-CMDGGOBGSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds7

About butyl (E)-hept-2-enoate

butyl (E)-hept-2-enoate (PubChem CID 13465299) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is butyl (E)-hept-2-enoate.

Molecular Properties

Compound Namebutyl (E)-hept-2-enoate
PubChem CID13465299
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namebutyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCCCC
InChIInChI=1S/C11H20O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h8-9H,3-7,10H2,1-2H3/b9-8+
InChIKeyMWCHBSQCJMCJEN-CMDGGOBGSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl (E)-hept-2-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 butyl (E)-hept-2-enoate?
The IUPAC name of butyl (E)-hept-2-enoate (CID 13465299) is butyl (E)-hept-2-enoate.
What is the SMILES notation for butyl (E)-hept-2-enoate?
The canonical SMILES for butyl (E)-hept-2-enoate is CCCC/C=C/C(=O)OCCCC.
What is the InChIKey of butyl (E)-hept-2-enoate?
The InChIKey is MWCHBSQCJMCJEN-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h8-9H,3-7,10H2,1-2H3/b9-8+.
What are the key properties of butyl (E)-hept-2-enoate?
butyl (E)-hept-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-hept-2-enoate is sourced from PubChem (CID 13465299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).