(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one

C27H50O4 — CID 45358518

IUPAC(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
SMILESCCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC1CCCCO1
InChIInChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-18-23(30-26-20-16-17-21-29-26)22-25-24(27(28)31-25)19-15-8-6-4-2/h23-26H,3-22H2,1-2H3/t23-,24+,25+,26?/m1/s1
InChIKeyDQBLJAKEKGPLCT-VHNWMKGBSA-N
MW438.69 g/mol
LogP7.72
Rot. Bonds19

About (3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one

(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one (PubChem CID 45358518) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
PubChem CID45358518
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one
SMILESCCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC1CCCCO1
InChIInChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-18-23(30-26-20-16-17-21-29-26)22-25-24(27(28)31-25)19-15-8-6-4-2/h23-26H,3-22H2,1-2H3/t23-,24+,25+,26?/m1/s1
InChIKeyDQBLJAKEKGPLCT-VHNWMKGBSA-N
XLogP7.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one (CID 45358518) is (3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one is CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC1CCCCO1.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one?
The InChIKey is DQBLJAKEKGPLCT-VHNWMKGBSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-18-23(30-26-20-16-17-21-29-26)22-25-24(27(28)31-25)19-15-8-6-4-2/h23-26H,3-22H2,1-2H3/t23-,24+,25+,26?/m1/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one?
(3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one has a molecular weight of 438.69 g/mol, XLogP of 7.72, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hexyl-4-[(2R)-2-(oxan-2-yloxy)tridecyl]oxetan-2-one is sourced from PubChem (CID 45358518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).