1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C14H21F3O4 — CID 91697833

IUPAC1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H21F3O4/c1-3-4-5-6-10-20-12(18)8-7-9-13(19)21-11(2)14(15,16)17/h3-4,11H,5-10H2,1-2H3/b4-3+
InChIKeyYGHNWMIITOXCGI-ONEGZZNKSA-N
MW310.31 g/mol
LogP3.55
Rot. Bonds9

About 1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91697833) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91697833
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H21F3O4/c1-3-4-5-6-10-20-12(18)8-7-9-13(19)21-11(2)14(15,16)17/h3-4,11H,5-10H2,1-2H3/b4-3+
InChIKeyYGHNWMIITOXCGI-ONEGZZNKSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91709034
1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732342
1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732362
hex-4-enyl (E)-non-7-enoate
CID 155355569
1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91697834
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732373
[(E)-hex-4-enyl] 2,2,2-trifluoroacetate
CID 91694359
1-O-[(E)-dec-4-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91715914
8-methylnonyl (E)-undec-9-enoate
CID 130425316
12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
CID 157102228
pent-3-enyl (E)-dodec-10-enoate
CID 155355573
[(E)-pent-3-enyl] (E)-undec-9-enoate
CID 155355570

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91697833) is 1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is C/C=C/CCCOC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is YGHNWMIITOXCGI-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-3-4-5-6-10-20-12(18)8-7-9-13(19)21-11(2)14(15,16)17/h3-4,11H,5-10H2,1-2H3/b4-3+.
What are the key properties of 1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 310.31 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91697833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).