hexyl (E)-hept-2-enoate

C13H24O2 — CID 13465298

IUPAChexyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCCCCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h9,11H,3-8,10,12H2,1-2H3/b11-9+
InChIKeyKWYPTYVCRBYEPU-PKNBQFBNSA-N
MW212.33 g/mol
LogP3.86
Rot. Bonds9

About hexyl (E)-hept-2-enoate

hexyl (E)-hept-2-enoate (PubChem CID 13465298) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is hexyl (E)-hept-2-enoate.

Molecular Properties

Compound Namehexyl (E)-hept-2-enoate
PubChem CID13465298
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namehexyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCCCCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h9,11H,3-8,10,12H2,1-2H3/b11-9+
InChIKeyKWYPTYVCRBYEPU-PKNBQFBNSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.86
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'}

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Frequently Asked Questions

What is the IUPAC name of hexyl (E)-hept-2-enoate?
The IUPAC name of hexyl (E)-hept-2-enoate (CID 13465298) is hexyl (E)-hept-2-enoate.
What is the SMILES notation for hexyl (E)-hept-2-enoate?
The canonical SMILES for hexyl (E)-hept-2-enoate is CCCC/C=C/C(=O)OCCCCCC.
What is the InChIKey of hexyl (E)-hept-2-enoate?
The InChIKey is KWYPTYVCRBYEPU-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h9,11H,3-8,10,12H2,1-2H3/b11-9+.
What are the key properties of hexyl (E)-hept-2-enoate?
hexyl (E)-hept-2-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (E)-hept-2-enoate is sourced from PubChem (CID 13465298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).