1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C13H19F3O4 — CID 91732342

IUPAC1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESC=CCCCCOC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H19F3O4/c1-3-4-5-6-9-19-11(17)7-8-12(18)20-10(2)13(14,15)16/h3,10H,1,4-9H2,2H3
InChIKeyVJCBFUVHUNZZTE-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.16
Rot. Bonds9

About 1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732342) has the molecular formula C13H19F3O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732342
Molecular FormulaC13H19F3O4
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Name1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESC=CCCCCOC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H19F3O4/c1-3-4-5-6-9-19-11(17)7-8-12(18)20-10(2)13(14,15)16/h3,10H,1,4-9H2,2H3
InChIKeyVJCBFUVHUNZZTE-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.16
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-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732362
1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91697833
1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91709034
1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734867
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732373
hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
1-O-(2-ethylbutyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732372
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
pent-4-enyl pent-4-enoate
CID 86018729

Frequently Asked Questions

What is the IUPAC name of 1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732342) is 1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is C=CCCCCOC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is VJCBFUVHUNZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4/c1-3-4-5-6-9-19-11(17)7-8-12(18)20-10(2)13(14,15)16/h3,10H,1,4-9H2,2H3.
What are the key properties of 1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 296.28 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).