(3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde

C22H36O3 — CID 162944369

IUPAC(3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde
SMILESCCCCCCCCCCCCCCC/C=C/[C@H]1C(=O)OC=C1C=O
InChIInChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(18-23)19-25-22(21)24/h16-19,21H,2-15H2,1H3/b17-16+/t21-/m1/s1
InChIKeyYUGFZZFBOKSEIE-LVWMNBHTSA-N
MW348.53 g/mol
LogP6.28
Rot. Bonds16

About (3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde

(3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde (PubChem CID 162944369) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde
PubChem CID162944369
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde
SMILESCCCCCCCCCCCCCCC/C=C/[C@H]1C(=O)OC=C1C=O
InChIInChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(18-23)19-25-22(21)24/h16-19,21H,2-15H2,1H3/b17-16+/t21-/m1/s1
InChIKeyYUGFZZFBOKSEIE-LVWMNBHTSA-N
XLogP6.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.28
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

3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-oct-1-enyloxiran-2-one
CID 90850629
4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one
CID 126673939
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-oct-1-enyloxolane-2,5-dione
CID 24442
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308
tetradec-3-enal
CID 57184659
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798
3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde?
The IUPAC name of (3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde (CID 162944369) is (3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde.
What is the SMILES notation for (3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde?
The canonical SMILES for (3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde is CCCCCCCCCCCCCCC/C=C/[C@H]1C(=O)OC=C1C=O.
What is the InChIKey of (3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde?
The InChIKey is YUGFZZFBOKSEIE-LVWMNBHTSA-N. The full InChI is InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(18-23)19-25-22(21)24/h16-19,21H,2-15H2,1H3/b17-16+/t21-/m1/s1.
What are the key properties of (3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde?
(3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde has a molecular weight of 348.53 g/mol, XLogP of 6.28, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde is sourced from PubChem (CID 162944369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).