5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C15H21F3O4 — CID 91734355

IUPAC5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESC=CCC(CC=C)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C15H21F3O4/c1-4-7-12(8-5-2)22-14(20)10-6-9-13(19)21-11(3)15(16,17)18/h4-5,11-12H,1-2,6-10H2,3H3
InChIKeyHUZNETXJLONRKQ-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.71
Rot. Bonds10

About 5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734355) has the molecular formula C15H21F3O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734355
Molecular FormulaC15H21F3O4
Molecular Weight322.32 g/mol
Exact Mass322.14
IUPAC Name5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESC=CCC(CC=C)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C15H21F3O4/c1-4-7-12(8-5-2)22-14(20)10-6-9-13(19)21-11(3)15(16,17)18/h4-5,11-12H,1-2,6-10H2,3H3
InChIKeyHUZNETXJLONRKQ-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, 2,2,3,3-tetrafluoropropyl cis-hex-3-enyl ester
CID 91697808
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl cis-hex-3-enyl ester
CID 91697809
Glutaric acid, hex-4-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91697810
Glutaric acid, hex-4-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91697833
Glutaric acid, hex-4-en-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91697834
Glutaric acid, hex-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734303
Glutaric acid, hexa-1,5-dien-3-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734353
Glutaric acid, but-3-en-2-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736436
Glutaric acid, hexa-1,5-dien-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736586
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl but-3-en-1-yl ester
CID 91742858
Glutaric acid, hexa-1,5-dien-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742886
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methylbut-3-en-1-yl ester
CID 91694488

Frequently Asked Questions

What is the IUPAC name of 5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734355) is 5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is C=CCC(CC=C)OC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is HUZNETXJLONRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O4/c1-4-7-12(8-5-2)22-14(20)10-6-9-13(19)21-11(3)15(16,17)18/h4-5,11-12H,1-2,6-10H2,3H3.
What are the key properties of 5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 322.32 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hepta-1,6-dien-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).