1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C14H23F3O4 — CID 91734330

IUPAC1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCCC(C)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-4-5-7-10(2)20-12(18)8-6-9-13(19)21-11(3)14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeySWZGXXHSCVKCIH-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.77
Rot. Bonds9

About 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734330) has the molecular formula C14H23F3O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734330
Molecular FormulaC14H23F3O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCCC(C)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-4-5-7-10(2)20-12(18)8-6-9-13(19)21-11(3)14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeySWZGXXHSCVKCIH-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl hexafluoroglutarate
CID 9874
Bis(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 219174
Diisopropyl glutarate
CID 96330
Glutaric acid, di(2-fluoroethyl) ester
CID 91723702
Diethyl 2,2-difluoropentanedioate
CID 20455495
Bis(2,2,2-trifluoroethyl) glutarate
CID 86173207
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methyl-5-methoxypentyl ester
CID 91692301
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methylbutyl ester
CID 91695589
Glutaric acid, 2,2,2-triluoroethyl nonyl ester
CID 91708876
Glutaric acid, decyl 2,2,2-triluoroethyl ester
CID 91708877
Glutaric acid, 2,2,2-triluoroethyl undecyl ester
CID 91708878
Glutaric acid, 2,2,2-triluoroethyl heptyl ester
CID 91708883

Frequently Asked Questions

What is the IUPAC name of 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734330) is 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCCCC(C)OC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is SWZGXXHSCVKCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4/c1-4-5-7-10(2)20-12(18)8-6-9-13(19)21-11(3)14(15,16)17/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 312.33 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexan-2-yl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).