1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate

C23H44O5 — CID 174860425

IUPAC1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
SMILESCCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC=O.O
InChIInChI=1S/C23H42O4.H2O/c1-3-5-7-9-10-11-12-13-14-16-20(26-19-24)18-22-21(23(25)27-22)17-15-8-6-4-2;/h19-22H,3-18H2,1-2H3;1H2/t20?,21-,22-;/m0./s1
InChIKeyCNOYIDWFBOQSEW-HGDDKUDHSA-N
MW400.60 g/mol
LogP5.53
Rot. Bonds19

About 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate

1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate (PubChem CID 174860425) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate.

Molecular Properties

Compound Name1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
PubChem CID174860425
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
SMILESCCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC=O.O
InChIInChI=1S/C23H42O4.H2O/c1-3-5-7-9-10-11-12-13-14-16-20(26-19-24)18-22-21(23(25)27-22)17-15-8-6-4-2;/h19-22H,3-18H2,1-2H3;1H2/t20?,21-,22-;/m0./s1
InChIKeyCNOYIDWFBOQSEW-HGDDKUDHSA-N
XLogP5.53
TPSA84.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
CID 173348168
(3S)-3-hexyl-4-[2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
CID 46781698
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one
CID 11842892
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
CID 54236955
1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate
CID 10222470
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
[(2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 2-formamido-4-methylpentanoate
CID 59434861
[(2R)-1-[(2R,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate
CID 58648986
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one
CID 89185571
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 22848568

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate?
The IUPAC name of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate (CID 174860425) is 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate.
What is the SMILES notation for 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate?
The canonical SMILES for 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate is CCCCCCCCCCCC(C[C@@H]1OC(=O)[C@H]1CCCCCC)OC=O.O.
What is the InChIKey of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate?
The InChIKey is CNOYIDWFBOQSEW-HGDDKUDHSA-N. The full InChI is InChI=1S/C23H42O4.H2O/c1-3-5-7-9-10-11-12-13-14-16-20(26-19-24)18-22-21(23(25)27-22)17-15-8-6-4-2;/h19-22H,3-18H2,1-2H3;1H2/t20?,21-,22-;/m0./s1.
What are the key properties of 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate?
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate has a molecular weight of 400.60 g/mol, XLogP of 5.53, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate is sourced from PubChem (CID 174860425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).