3-[(2S)-oxan-2-yl]oxyicos-11-enal

C25H46O3 — CID 57056087

IUPAC3-[(2S)-oxan-2-yl]oxyicos-11-enal
SMILESCCCCCCCCC=CCCCCCCCC(CC=O)O[C@H]1CCCCO1
InChIInChI=1S/C25H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(21-22-26)28-25-20-17-18-23-27-25/h9-10,22,24-25H,2-8,11-21,23H2,1H3/t24?,25-/m0/s1
InChIKeyDZQKTKXCRZFDLC-BBMPLOMVSA-N
MW394.64 g/mol
LogP7.52
Rot. Bonds19

About 3-[(2S)-oxan-2-yl]oxyicos-11-enal

3-[(2S)-oxan-2-yl]oxyicos-11-enal (PubChem CID 57056087) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is 3-[(2S)-oxan-2-yl]oxyicos-11-enal.

Molecular Properties

Compound Name3-[(2S)-oxan-2-yl]oxyicos-11-enal
PubChem CID57056087
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name3-[(2S)-oxan-2-yl]oxyicos-11-enal
SMILESCCCCCCCCC=CCCCCCCCC(CC=O)O[C@H]1CCCCO1
InChIInChI=1S/C25H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(21-22-26)28-25-20-17-18-23-27-25/h9-10,22,24-25H,2-8,11-21,23H2,1H3/t24?,25-/m0/s1
InChIKeyDZQKTKXCRZFDLC-BBMPLOMVSA-N
XLogP7.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-15-(oxan-2-yloxy)pentadec-3-en-5-one
CID 13439915
ethyl (Z,3R)-3-(oxan-2-yloxy)tetradec-6-enoate
CID 21763931
(Z,3R)-3-(oxan-2-yloxy)tetradec-6-enal
CID 21763932
ethyl (E)-10-(oxan-2-yloxy)undec-7-enoate
CID 134905044
Tetrahydropyran Z-10-dodecenoate
CID 5367971
(E)-2-(oxan-2-yloxy)dodec-9-en-6-one
CID 10016645
(E)-13-(oxan-2-yloxy)tridec-3-enal
CID 11437929
methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate
CID 11502142
(12E,15E)-1,1-diethoxyhenicosa-12,15-dien-3-one
CID 13192747
methyl (Z,3S)-3-(oxan-2-yloxy)icos-11-enoate
CID 13817946
(Z,3S)-3-(oxan-2-yloxy)icos-11-enal
CID 13817948
3-[(2R)-oxan-2-yl]oxyicos-11-enal
CID 53787614

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-oxan-2-yl]oxyicos-11-enal?
The IUPAC name of 3-[(2S)-oxan-2-yl]oxyicos-11-enal (CID 57056087) is 3-[(2S)-oxan-2-yl]oxyicos-11-enal.
What is the SMILES notation for 3-[(2S)-oxan-2-yl]oxyicos-11-enal?
The canonical SMILES for 3-[(2S)-oxan-2-yl]oxyicos-11-enal is CCCCCCCCC=CCCCCCCCC(CC=O)O[C@H]1CCCCO1.
What is the InChIKey of 3-[(2S)-oxan-2-yl]oxyicos-11-enal?
The InChIKey is DZQKTKXCRZFDLC-BBMPLOMVSA-N. The full InChI is InChI=1S/C25H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(21-22-26)28-25-20-17-18-23-27-25/h9-10,22,24-25H,2-8,11-21,23H2,1H3/t24?,25-/m0/s1.
What are the key properties of 3-[(2S)-oxan-2-yl]oxyicos-11-enal?
3-[(2S)-oxan-2-yl]oxyicos-11-enal has a molecular weight of 394.64 g/mol, XLogP of 7.52, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-oxan-2-yl]oxyicos-11-enal is sourced from PubChem (CID 57056087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).