1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C14H20F4O4 — CID 91736587

IUPAC1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H20F4O4/c1-2-3-4-5-9-21-11(19)7-6-8-12(20)22-10-14(17,18)13(15)16/h4-5,13H,2-3,6-10H2,1H3/b5-4+
InChIKeyYBHMFNOFLXIDRW-SNAWJCMRSA-N
MW328.30 g/mol
LogP3.50
Rot. Bonds11

About 1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736587) has the molecular formula C14H20F4O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is 1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736587
Molecular FormulaC14H20F4O4
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H20F4O4/c1-2-3-4-5-9-21-11(19)7-6-8-12(20)22-10-14(17,18)13(15)16/h4-5,13H,2-3,6-10H2,1H3/b5-4+
InChIKeyYBHMFNOFLXIDRW-SNAWJCMRSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[(E)-hex-2-enyl] pentanedioate
CID 91707138
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
1-O-[(E)-dodec-2-enyl] 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
CID 91738427
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
5-O-(2,2,3,3,3-pentafluoropropyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91727103
bis[(E)-pent-2-enyl] pentanedioate
CID 91706483
5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
CID 91694917
[(Z)-non-2-enyl] decanoate
CID 88564768
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734867
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736587) is 1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CCC/C=C/COC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is YBHMFNOFLXIDRW-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H20F4O4/c1-2-3-4-5-9-21-11(19)7-6-8-12(20)22-10-14(17,18)13(15)16/h4-5,13H,2-3,6-10H2,1H3/b5-4+.
What are the key properties of 1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 328.30 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).