3,4-bis(henicos-1-enyl)oxolane-2,5-dione

C46H84O3 — CID 139774485

IUPAC3,4-bis(henicos-1-enyl)oxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCCC=CC1C(=O)OC(=O)C1C=CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H84O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44(46(48)49-45(43)47)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-44H,3-38H2,1-2H3
InChIKeyAGWQQPNHWKFWEZ-UHFFFAOYSA-N
MW685.18 g/mol
LogP15.50
Rot. Bonds38

About 3,4-bis(henicos-1-enyl)oxolane-2,5-dione

3,4-bis(henicos-1-enyl)oxolane-2,5-dione (PubChem CID 139774485) has the molecular formula C46H84O3 and a molecular weight of 685.18 g/mol. Its IUPAC name is 3,4-bis(henicos-1-enyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3,4-bis(henicos-1-enyl)oxolane-2,5-dione
PubChem CID139774485
Molecular FormulaC46H84O3
Molecular Weight685.18 g/mol
Exact Mass684.64
IUPAC Name3,4-bis(henicos-1-enyl)oxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCCC=CC1C(=O)OC(=O)C1C=CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H84O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44(46(48)49-45(43)47)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-44H,3-38H2,1-2H3
InChIKeyAGWQQPNHWKFWEZ-UHFFFAOYSA-N
XLogP15.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.18
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-hex-1-enyl-4-methyloxolane-2,5-dione
CID 57041038
3-oct-1-enyloxiran-2-one
CID 90850629
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
(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
3-icos-1-enyloxane-2,6-dione
CID 54346397
3-hexadec-1-enyloxane-2,6-dione
CID 54115063
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(henicos-1-enyl)oxolane-2,5-dione?
The IUPAC name of 3,4-bis(henicos-1-enyl)oxolane-2,5-dione (CID 139774485) is 3,4-bis(henicos-1-enyl)oxolane-2,5-dione.
What is the SMILES notation for 3,4-bis(henicos-1-enyl)oxolane-2,5-dione?
The canonical SMILES for 3,4-bis(henicos-1-enyl)oxolane-2,5-dione is CCCCCCCCCCCCCCCCCCCC=CC1C(=O)OC(=O)C1C=CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-bis(henicos-1-enyl)oxolane-2,5-dione?
The InChIKey is AGWQQPNHWKFWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44(46(48)49-45(43)47)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-44H,3-38H2,1-2H3.
What are the key properties of 3,4-bis(henicos-1-enyl)oxolane-2,5-dione?
3,4-bis(henicos-1-enyl)oxolane-2,5-dione has a molecular weight of 685.18 g/mol, XLogP of 15.50, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(henicos-1-enyl)oxolane-2,5-dione is sourced from PubChem (CID 139774485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).