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

C15H28O2 — CID 102407308

IUPACethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate
SMILESC/C=C/[C@H](C(C)C)[C@H](CCCC)C(=O)OCC
InChIInChI=1S/C15H28O2/c1-6-9-11-14(15(16)17-8-3)13(10-7-2)12(4)5/h7,10,12-14H,6,8-9,11H2,1-5H3/b10-7+/t13-,14+/m1/s1
InChIKeyHGLVAYZKLRWWHA-OSTYMCCRSA-N
MW240.39 g/mol
LogP4.20
Rot. Bonds8

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

ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate (PubChem CID 102407308) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate
PubChem CID102407308
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nameethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate
SMILESC/C=C/[C@H](C(C)C)[C@H](CCCC)C(=O)OCC
InChIInChI=1S/C15H28O2/c1-6-9-11-14(15(16)17-8-3)13(10-7-2)12(4)5/h7,10,12-14H,6,8-9,11H2,1-5H3/b10-7+/t13-,14+/m1/s1
InChIKeyHGLVAYZKLRWWHA-OSTYMCCRSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.20
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-propan-2-ylhex-4-enoate?
The IUPAC name of ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate (CID 102407308) is ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate.
What is the SMILES notation for ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate?
The canonical SMILES for ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate is C/C=C/[C@H](C(C)C)[C@H](CCCC)C(=O)OCC.
What is the InChIKey of ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate?
The InChIKey is HGLVAYZKLRWWHA-OSTYMCCRSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-9-11-14(15(16)17-8-3)13(10-7-2)12(4)5/h7,10,12-14H,6,8-9,11H2,1-5H3/b10-7+/t13-,14+/m1/s1.
What are the key properties of ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate?
ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.20, 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-propan-2-ylhex-4-enoate is sourced from PubChem (CID 102407308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).