(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one

C16H31NO2 — CID 24971454

IUPAC(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one
SMILESCCCCCC[C@@H]1C(=O)N[C@H]1C[C@@H](O)CCCCC
InChIInChI=1S/C16H31NO2/c1-3-5-7-9-11-14-15(17-16(14)19)12-13(18)10-8-6-4-2/h13-15,18H,3-12H2,1-2H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeySDXKRQIAIYUKKA-KKUMJFAQSA-N
MW269.43 g/mol
LogP3.40
Rot. Bonds11

About (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one

(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one (PubChem CID 24971454) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one
PubChem CID24971454
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one
SMILESCCCCCC[C@@H]1C(=O)N[C@H]1C[C@@H](O)CCCCC
InChIInChI=1S/C16H31NO2/c1-3-5-7-9-11-14-15(17-16(14)19)12-13(18)10-8-6-4-2/h13-15,18H,3-12H2,1-2H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeySDXKRQIAIYUKKA-KKUMJFAQSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one (CID 24971454) is (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one is CCCCCC[C@@H]1C(=O)N[C@H]1C[C@@H](O)CCCCC.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one?
The InChIKey is SDXKRQIAIYUKKA-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H31NO2/c1-3-5-7-9-11-14-15(17-16(14)19)12-13(18)10-8-6-4-2/h13-15,18H,3-12H2,1-2H3,(H,17,19)/t13-,14-,15-/m0/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one?
(3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one has a molecular weight of 269.43 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hexyl-4-[(2S)-2-hydroxyheptyl]azetidin-2-one is sourced from PubChem (CID 24971454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).