[(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate

C14H24O4 — CID 71737833

IUPAC[(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)O[C@@H](C)COC(=O)CCCC
InChIInChI=1S/C14H24O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h4,6,12H,5,7-11H2,1-3H3/b6-4+/t12-/m0/s1
InChIKeyAGETXWCJDGKTOU-FUEXJSSKSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds9

About [(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate

[(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate (PubChem CID 71737833) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate.

Molecular Properties

Compound Name[(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate
PubChem CID71737833
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)O[C@@H](C)COC(=O)CCCC
InChIInChI=1S/C14H24O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h4,6,12H,5,7-11H2,1-3H3/b6-4+/t12-/m0/s1
InChIKeyAGETXWCJDGKTOU-FUEXJSSKSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate?
The IUPAC name of [(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate (CID 71737833) is [(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate.
What is the SMILES notation for [(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate?
The canonical SMILES for [(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate is C/C=C/CCC(=O)O[C@@H](C)COC(=O)CCCC.
What is the InChIKey of [(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate?
The InChIKey is AGETXWCJDGKTOU-FUEXJSSKSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h4,6,12H,5,7-11H2,1-3H3/b6-4+/t12-/m0/s1.
What are the key properties of [(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate?
[(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-pentanoyloxypropan-2-yl] (E)-hex-4-enoate is sourced from PubChem (CID 71737833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).