[(2S)-1-pentanoyloxypropan-2-yl] hexanoate

C14H26O4 — CID 137348162

IUPAC[(2S)-1-pentanoyloxypropan-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H](C)COC(=O)CCCC
InChIInChI=1S/C14H26O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyXIGVTLHUQMMWJT-LBPRGKRZSA-N
MW258.36 g/mol
LogP3.23
Rot. Bonds10

About [(2S)-1-pentanoyloxypropan-2-yl] hexanoate

[(2S)-1-pentanoyloxypropan-2-yl] hexanoate (PubChem CID 137348162) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(2S)-1-pentanoyloxypropan-2-yl] hexanoate.

Molecular Properties

Compound Name[(2S)-1-pentanoyloxypropan-2-yl] hexanoate
PubChem CID137348162
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name[(2S)-1-pentanoyloxypropan-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H](C)COC(=O)CCCC
InChIInChI=1S/C14H26O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyXIGVTLHUQMMWJT-LBPRGKRZSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-pentanoyloxypropan-2-yl] hexanoate?
The IUPAC name of [(2S)-1-pentanoyloxypropan-2-yl] hexanoate (CID 137348162) is [(2S)-1-pentanoyloxypropan-2-yl] hexanoate.
What is the SMILES notation for [(2S)-1-pentanoyloxypropan-2-yl] hexanoate?
The canonical SMILES for [(2S)-1-pentanoyloxypropan-2-yl] hexanoate is CCCCCC(=O)O[C@@H](C)COC(=O)CCCC.
What is the InChIKey of [(2S)-1-pentanoyloxypropan-2-yl] hexanoate?
The InChIKey is XIGVTLHUQMMWJT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-pentanoyloxypropan-2-yl] hexanoate?
[(2S)-1-pentanoyloxypropan-2-yl] hexanoate has a molecular weight of 258.36 g/mol, XLogP of 3.23, 10 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] hexanoate is sourced from PubChem (CID 137348162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).