[(2S)-2,3-dihydroxypropyl] pentadecanoate

C18H36O4 — CID 46879024

IUPAC[(2S)-2,3-dihydroxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h17,19-20H,2-16H2,1H3/t17-/m0/s1
InChIKeyQSKPZDMBULYMDQ-KRWDZBQOSA-N
MW316.48 g/mol
LogP3.97
Rot. Bonds16

About [(2S)-2,3-dihydroxypropyl] pentadecanoate

[(2S)-2,3-dihydroxypropyl] pentadecanoate (PubChem CID 46879024) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] pentadecanoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] pentadecanoate
PubChem CID46879024
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name[(2S)-2,3-dihydroxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h17,19-20H,2-16H2,1H3/t17-/m0/s1
InChIKeyQSKPZDMBULYMDQ-KRWDZBQOSA-N
XLogP3.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
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)-2,3-dihydroxypropyl] pentadecanoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] pentadecanoate (CID 46879024) is [(2S)-2,3-dihydroxypropyl] pentadecanoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] pentadecanoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] pentadecanoate?
The InChIKey is QSKPZDMBULYMDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h17,19-20H,2-16H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] pentadecanoate?
[(2S)-2,3-dihydroxypropyl] pentadecanoate has a molecular weight of 316.48 g/mol, XLogP of 3.97, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] pentadecanoate is sourced from PubChem (CID 46879024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).