hex-2-enyl hex-2-enoate

C12H20O2 — CID 566171

IUPAChex-2-enyl hex-2-enoate
SMILESCCCC=CCOC(=O)C=CCCC
InChIInChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7-10H,3-6,11H2,1-2H3
InChIKeyQZZVRWSUQQJJOS-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds7

About hex-2-enyl hex-2-enoate

hex-2-enyl hex-2-enoate (PubChem CID 566171) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is hex-2-enyl hex-2-enoate.

Molecular Properties

Compound Namehex-2-enyl hex-2-enoate
PubChem CID566171
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namehex-2-enyl hex-2-enoate
SMILESCCCC=CCOC(=O)C=CCCC
InChIInChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7-10H,3-6,11H2,1-2H3
InChIKeyQZZVRWSUQQJJOS-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-2-enyl hex-2-enoate?
The IUPAC name of hex-2-enyl hex-2-enoate (CID 566171) is hex-2-enyl hex-2-enoate.
What is the SMILES notation for hex-2-enyl hex-2-enoate?
The canonical SMILES for hex-2-enyl hex-2-enoate is CCCC=CCOC(=O)C=CCCC.
What is the InChIKey of hex-2-enyl hex-2-enoate?
The InChIKey is QZZVRWSUQQJJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7-10H,3-6,11H2,1-2H3.
What are the key properties of hex-2-enyl hex-2-enoate?
hex-2-enyl hex-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-enyl hex-2-enoate is sourced from PubChem (CID 566171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).