ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate

C14H26O2 — CID 102407305

IUPACethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate
SMILESC/C=C/[C@H](CC)[C@H](CCCC)C(=O)OCC
InChIInChI=1S/C14H26O2/c1-5-9-11-13(14(15)16-8-4)12(7-3)10-6-2/h6,10,12-13H,5,7-9,11H2,1-4H3/b10-6+/t12-,13-/m0/s1
InChIKeyIEDIMCNWIKUXES-JYFRFRJWSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds8

About ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate

ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate (PubChem CID 102407305) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate
PubChem CID102407305
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate
SMILESC/C=C/[C@H](CC)[C@H](CCCC)C(=O)OCC
InChIInChI=1S/C14H26O2/c1-5-9-11-13(14(15)16-8-4)12(7-3)10-6-2/h6,10,12-13H,5,7-9,11H2,1-4H3/b10-6+/t12-,13-/m0/s1
InChIKeyIEDIMCNWIKUXES-JYFRFRJWSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate?
The IUPAC name of ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate (CID 102407305) is ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate.
What is the SMILES notation for ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate?
The canonical SMILES for ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate is C/C=C/[C@H](CC)[C@H](CCCC)C(=O)OCC.
What is the InChIKey of ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate?
The InChIKey is IEDIMCNWIKUXES-JYFRFRJWSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-9-11-13(14(15)16-8-4)12(7-3)10-6-2/h6,10,12-13H,5,7-9,11H2,1-4H3/b10-6+/t12-,13-/m0/s1.
What are the key properties of ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate?
ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate is sourced from PubChem (CID 102407305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).