butyl (E)-non-2-enoate

C13H24O2 — CID 13430157

IUPACbutyl (E)-non-2-enoate
SMILESCCCCCC/C=C/C(=O)OCCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-8-9-10-11-13(14)15-12-6-4-2/h10-11H,3-9,12H2,1-2H3/b11-10+
InChIKeyHBFOVXQGANUMIF-ZHACJKMWSA-N
MW212.33 g/mol
LogP3.86
Rot. Bonds9

About butyl (E)-non-2-enoate

butyl (E)-non-2-enoate (PubChem CID 13430157) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is butyl (E)-non-2-enoate.

Molecular Properties

Compound Namebutyl (E)-non-2-enoate
PubChem CID13430157
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namebutyl (E)-non-2-enoate
SMILESCCCCCC/C=C/C(=O)OCCCC
InChIInChI=1S/C13H24O2/c1-3-5-7-8-9-10-11-13(14)15-12-6-4-2/h10-11H,3-9,12H2,1-2H3/b11-10+
InChIKeyHBFOVXQGANUMIF-ZHACJKMWSA-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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Related Compounds

Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Geranyl tiglate
CID 5367785
Ethyl (E)-2-heptenoate
CID 5358363
2-Nonenoic acid gamma-lactone
CID 89559
Ethyl trans-2-hexenoate
CID 5364778
Ethyl 2-decenoate, (2E)-
CID 5463904
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Methyl 2-nonenoate
CID 5368076
Massoia Lactone
CID 642793
Methyl oct-2-enoate
CID 5364532
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
2-Heptenyl acetate, (2E)-
CID 5363203

Frequently Asked Questions

What is the IUPAC name of butyl (E)-non-2-enoate?
The IUPAC name of butyl (E)-non-2-enoate (CID 13430157) is butyl (E)-non-2-enoate.
What is the SMILES notation for butyl (E)-non-2-enoate?
The canonical SMILES for butyl (E)-non-2-enoate is CCCCCC/C=C/C(=O)OCCCC.
What is the InChIKey of butyl (E)-non-2-enoate?
The InChIKey is HBFOVXQGANUMIF-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-5-7-8-9-10-11-13(14)15-12-6-4-2/h10-11H,3-9,12H2,1-2H3/b11-10+.
What are the key properties of butyl (E)-non-2-enoate?
butyl (E)-non-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 butyl (E)-non-2-enoate is sourced from PubChem (CID 13430157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).