3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal

C21H26O4 — CID 175584644

IUPAC3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
SMILESCCCCCCC=CC1CC(=O)OC1=O.O=CC=Cc1ccccc1
InChIInChI=1S/C12H18O3.C9H8O/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;10-8-4-7-9-5-2-1-3-6-9/h7-8,10H,2-6,9H2,1H3;1-8H
InChIKeyNCLRCXCXMUHXPM-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.50
Rot. Bonds8

About 3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal

3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal (PubChem CID 175584644) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal.

Molecular Properties

Compound Name3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
PubChem CID175584644
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
SMILESCCCCCCC=CC1CC(=O)OC1=O.O=CC=Cc1ccccc1
InChIInChI=1S/C12H18O3.C9H8O/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;10-8-4-7-9-5-2-1-3-6-9/h7-8,10H,2-6,9H2,1H3;1-8H
InChIKeyNCLRCXCXMUHXPM-UHFFFAOYSA-N
XLogP4.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.50
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
3-dodec-1-enyloxolane-2,5-dione;furan-2,5-dione
CID 174675000
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921
4-docos-1-enyl-5-sulfanylideneoxolan-2-one
CID 139774463
3-icos-1-enyloxane-2,6-dione
CID 54346397
3-hexadec-1-enyloxane-2,6-dione
CID 54115063
octadeca-1,3-dienylbenzene
CID 54155436
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133
octadecan-1-amine;(E)-3-phenylprop-2-enal
CID 175548086

Frequently Asked Questions

What is the IUPAC name of 3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal?
The IUPAC name of 3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal (CID 175584644) is 3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal.
What is the SMILES notation for 3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal?
The canonical SMILES for 3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal is CCCCCCC=CC1CC(=O)OC1=O.O=CC=Cc1ccccc1.
What is the InChIKey of 3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal?
The InChIKey is NCLRCXCXMUHXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3.C9H8O/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14;10-8-4-7-9-5-2-1-3-6-9/h7-8,10H,2-6,9H2,1H3;1-8H.
What are the key properties of 3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal?
3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal has a molecular weight of 342.44 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal is sourced from PubChem (CID 175584644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).