3-hex-1-enyl-4-methyloxolane-2,5-dione

C11H16O3 — CID 57041038

IUPAC3-hex-1-enyl-4-methyloxolane-2,5-dione
SMILESCCCCC=CC1C(=O)OC(=O)C1C
InChIInChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h6-9H,3-5H2,1-2H3
InChIKeyTWWFIMRAOBYILW-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.07
Rot. Bonds4

About 3-hex-1-enyl-4-methyloxolane-2,5-dione

3-hex-1-enyl-4-methyloxolane-2,5-dione (PubChem CID 57041038) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-hex-1-enyl-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-hex-1-enyl-4-methyloxolane-2,5-dione
PubChem CID57041038
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-hex-1-enyl-4-methyloxolane-2,5-dione
SMILESCCCCC=CC1C(=O)OC(=O)C1C
InChIInChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h6-9H,3-5H2,1-2H3
InChIKeyTWWFIMRAOBYILW-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.07
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

3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
2-[(E)-hex-1-enyl]cyclopropan-1-one
CID 131236727
3-oct-1-enyloxiran-2-one
CID 90850629
3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927797
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798
(3R,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
CID 11196401
(3S,4S,5S)-4-[(E)-hept-1-enyl]-3-methyl-5-pentyloxolan-2-one
CID 11437064
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
3-oct-1-enyloxolane-2,5-dione
CID 24442
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308

Frequently Asked Questions

What is the IUPAC name of 3-hex-1-enyl-4-methyloxolane-2,5-dione?
The IUPAC name of 3-hex-1-enyl-4-methyloxolane-2,5-dione (CID 57041038) is 3-hex-1-enyl-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-hex-1-enyl-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-hex-1-enyl-4-methyloxolane-2,5-dione is CCCCC=CC1C(=O)OC(=O)C1C.
What is the InChIKey of 3-hex-1-enyl-4-methyloxolane-2,5-dione?
The InChIKey is TWWFIMRAOBYILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-hex-1-enyl-4-methyloxolane-2,5-dione?
3-hex-1-enyl-4-methyloxolane-2,5-dione has a molecular weight of 196.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-enyl-4-methyloxolane-2,5-dione is sourced from PubChem (CID 57041038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).