3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid

C25H44O5 — CID 173348168

IUPAC3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC=CC(=O)O
InChIInChI=1S/C25H44O5/c1-3-5-7-9-10-11-12-13-14-16-21(29-19-18-24(26)27)20-23-22(25(28)30-23)17-15-8-6-4-2/h18-19,21-23H,3-17,20H2,1-2H3,(H,26,27)/t21-,22-,23-/m0/s1
InChIKeyRLOISFIJWKECLJ-VABKMULXSA-N
MW424.62 g/mol
LogP6.79
Rot. Bonds20

About 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid

3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid (PubChem CID 173348168) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
PubChem CID173348168
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC=CC(=O)O
InChIInChI=1S/C25H44O5/c1-3-5-7-9-10-11-12-13-14-16-21(29-19-18-24(26)27)20-23-22(25(28)30-23)17-15-8-6-4-2/h18-19,21-23H,3-17,20H2,1-2H3,(H,26,27)/t21-,22-,23-/m0/s1
InChIKeyRLOISFIJWKECLJ-VABKMULXSA-N
XLogP6.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid with MolForge

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Related Compounds

1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425
[(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)-3-hexyl-4-[2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
CID 46781698
(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one
CID 11842892
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 22848568
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 25140503
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-acetamido-4-methylpentanoate
CID 54426591
[(2R)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 2-formamido-4-methylpentanoate
CID 59434861

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid?
The IUPAC name of 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid (CID 173348168) is 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid.
What is the SMILES notation for 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid?
The canonical SMILES for 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC=CC(=O)O.
What is the InChIKey of 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid?
The InChIKey is RLOISFIJWKECLJ-VABKMULXSA-N. The full InChI is InChI=1S/C25H44O5/c1-3-5-7-9-10-11-12-13-14-16-21(29-19-18-24(26)27)20-23-22(25(28)30-23)17-15-8-6-4-2/h18-19,21-23H,3-17,20H2,1-2H3,(H,26,27)/t21-,22-,23-/m0/s1.
What are the key properties of 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid?
3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid has a molecular weight of 424.62 g/mol, XLogP of 6.79, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid is sourced from PubChem (CID 173348168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).