tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate

C31H60O5 — CID 134990271

IUPACtert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate
SMILESCCCCCCCCCCC[C@H](C[C@H](O)C(CCCCCC)C(=O)OC(C)(C)C)OC1CCCCO1
InChIInChI=1S/C31H60O5/c1-6-8-10-12-13-14-15-16-17-21-26(35-29-23-19-20-24-34-29)25-28(32)27(22-18-11-9-7-2)30(33)36-31(3,4)5/h26-29,32H,6-25H2,1-5H3/t26-,27?,28+,29?/m1/s1
InChIKeyVQWBXOWGYIBHSR-CHDCKAECSA-N
MW512.82 g/mol
LogP8.50
Rot. Bonds21

About tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate

tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate (PubChem CID 134990271) has the molecular formula C31H60O5 and a molecular weight of 512.82 g/mol. Its IUPAC name is tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate
PubChem CID134990271
Molecular FormulaC31H60O5
Molecular Weight512.82 g/mol
Exact Mass512.44
IUPAC Nametert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate
SMILESCCCCCCCCCCC[C@H](C[C@H](O)C(CCCCCC)C(=O)OC(C)(C)C)OC1CCCCO1
InChIInChI=1S/C31H60O5/c1-6-8-10-12-13-14-15-16-17-21-26(35-29-23-19-20-24-34-29)25-28(32)27(22-18-11-9-7-2)30(33)36-31(3,4)5/h26-29,32H,6-25H2,1-5H3/t26-,27?,28+,29?/m1/s1
InChIKeyVQWBXOWGYIBHSR-CHDCKAECSA-N
XLogP8.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate?
The IUPAC name of tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate (CID 134990271) is tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate.
What is the SMILES notation for tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate?
The canonical SMILES for tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate is CCCCCCCCCCC[C@H](C[C@H](O)C(CCCCCC)C(=O)OC(C)(C)C)OC1CCCCO1.
What is the InChIKey of tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate?
The InChIKey is VQWBXOWGYIBHSR-CHDCKAECSA-N. The full InChI is InChI=1S/C31H60O5/c1-6-8-10-12-13-14-15-16-17-21-26(35-29-23-19-20-24-34-29)25-28(32)27(22-18-11-9-7-2)30(33)36-31(3,4)5/h26-29,32H,6-25H2,1-5H3/t26-,27?,28+,29?/m1/s1.
What are the key properties of tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate?
tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate has a molecular weight of 512.82 g/mol, XLogP of 8.50, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoate is sourced from PubChem (CID 134990271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).